# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_4
_database_code_depnum_ccdc_archive 'CCDC 1586682'
_audit_update_record             
;
2017-11-20 deposited with the CCDC.
2018-01-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C15 H39 N4 O Si3 Ti, K'
_chemical_formula_sum            'C15 H39 K N4 O Si3 Ti'
_chemical_formula_weight         462.77

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2776 0.4457 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.2840(15)
_cell_length_b                   10.5727(15)
_cell_length_c                   23.865(3)
_cell_angle_alpha                90
_cell_angle_beta                 100.149(3)
_cell_angle_gamma                90
_cell_volume                     2554.2(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    1704
_cell_measurement_theta_min      2.41
_cell_measurement_theta_max      18.86

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.203
_exptl_crystal_F_000             992
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    0.650
_shelx_estimated_absorpt_T_min   0.839
_shelx_estimated_absorpt_T_max   0.909
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6448
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   'Sadabs Bruker'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         microsource
_diffrn_radiation_monochromator  'multilayer optics'
_diffrn_measurement_device_type  'Bruker APEX-I CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            27064
_diffrn_reflns_av_unetI/netI     0.0579
_diffrn_reflns_av_R_equivalents  0.0873
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.012
_diffrn_reflns_theta_max         25.101
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.981
_reflns_number_total             4549
_reflns_number_gt                3489
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SIR-92 (Altomare 1992)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'ORTEP-III (Farrugia, 1999)'
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0352P)²+1.0046P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4549
_refine_ls_number_parameters     235
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0597
_refine_ls_R_factor_gt           0.0405
_refine_ls_wR_factor_ref         0.0972
_refine_ls_wR_factor_gt          0.0882
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ti1 Ti 0.14152(5) 0.42250(5) 0.85700(2) 0.01845(14) Uani 1 1 d . . . . .
K1 K -0.02472(6) 0.61274(6) 0.75092(3) 0.02769(17) Uani 1 1 d . . . . .
Si1 Si -0.17321(8) 0.43903(8) 0.85817(3) 0.0244(2) Uani 1 1 d . . . . .
Si2 Si 0.28036(8) 0.43686(8) 0.74604(3) 0.0235(2) Uani 1 1 d . . . . .
Si3 Si 0.28497(8) 0.17793(8) 0.93806(3) 0.0262(2) Uani 1 1 d . . . . .
O1 O 0.07021(18) 0.30771(18) 0.81284(8) 0.0233(4) Uani 1 1 d . . . . .
N1 N -0.0226(2) 0.5162(2) 0.87000(9) 0.0207(5) Uani 1 1 d . . . . .
N2 N 0.2345(2) 0.5182(2) 0.80212(9) 0.0212(5) Uani 1 1 d . . . . .
N3 N 0.2568(2) 0.3357(2) 0.92161(9) 0.0237(5) Uani 1 1 d . . . . .
N4 N 0.2306(2) 0.5967(2) 0.91172(9) 0.0215(5) Uani 1 1 d . . . . .
C1 C -0.2300(3) 0.4059(3) 0.78052(12) 0.0307(7) Uani 1 1 d . . . . .
H1A H -0.1561 0.3722 0.7642 0.046 Uiso 1 1 calc R U . . .
H1B H -0.2616 0.4844 0.7609 0.046 Uiso 1 1 calc R U . . .
H1C H -0.3018 0.3438 0.7759 0.046 Uiso 1 1 calc R U . . .
C2 C -0.3071(3) 0.5408(3) 0.87863(13) 0.0334(8) Uani 1 1 d . . . . .
H2A H -0.3140 0.6194 0.8566 0.050 Uiso 1 1 calc R U . . .
H2B H -0.2857 0.5607 0.9193 0.050 Uiso 1 1 calc R U . . .
H2C H -0.3914 0.4954 0.8707 0.050 Uiso 1 1 calc R U . . .
C3 C -0.1695(3) 0.2874(3) 0.89894(13) 0.0361(8) Uani 1 1 d . . . . .
H3A H -0.1293 0.3023 0.9388 0.054 Uiso 1 1 calc R U . . .
H3B H -0.1173 0.2246 0.8824 0.054 Uiso 1 1 calc R U . . .
H3C H -0.2598 0.2561 0.8970 0.054 Uiso 1 1 calc R U . . .
C4 C -0.0046(3) 0.6130(3) 0.91536(12) 0.0246(7) Uani 1 1 d . . . . .
H4A H 0.0001 0.5717 0.9529 0.030 Uiso 1 1 calc R U . . .
H4B H -0.0809 0.6716 0.9096 0.030 Uiso 1 1 calc R U . . .
C5 C 0.1216(3) 0.6862(3) 0.91402(12) 0.0253(7) Uani 1 1 d . . . . .
H5A H 0.1097 0.7421 0.8802 0.030 Uiso 1 1 calc R U . . .
H5B H 0.1429 0.7396 0.9485 0.030 Uiso 1 1 calc R U . . .
C6 C 0.1344(3) 0.3995(3) 0.68883(13) 0.0332(8) Uani 1 1 d . . . . .
H6A H 0.0594 0.3737 0.7065 0.050 Uiso 1 1 calc R U . . .
H6B H 0.1575 0.3307 0.6649 0.050 Uiso 1 1 calc R U . . .
H6C H 0.1102 0.4749 0.6654 0.050 Uiso 1 1 calc R U . . .
C7 C 0.3969(3) 0.5286(3) 0.70986(14) 0.0384(8) Uani 1 1 d . . . . .
H7A H 0.4797 0.5426 0.7365 0.058 Uiso 1 1 calc R U . . .
H7B H 0.3572 0.6104 0.6973 0.058 Uiso 1 1 calc R U . . .
H7C H 0.4149 0.4811 0.6768 0.058 Uiso 1 1 calc R U . . .
C8 C 0.3647(3) 0.2847(3) 0.76939(13) 0.0321(7) Uani 1 1 d . . . . .
H8A H 0.3055 0.2314 0.7872 0.048 Uiso 1 1 calc R U . . .
H8B H 0.4453 0.3020 0.7969 0.048 Uiso 1 1 calc R U . . .
H8C H 0.3877 0.2408 0.7363 0.048 Uiso 1 1 calc R U . . .
C9 C 0.2901(3) 0.6433(3) 0.81939(12) 0.0264(7) Uani 1 1 d . . . . .
H9A H 0.2228 0.7093 0.8071 0.032 Uiso 1 1 calc R U . . .
H9B H 0.3666 0.6600 0.8004 0.032 Uiso 1 1 calc R U . . .
C10 C 0.3338(3) 0.6498(3) 0.88335(12) 0.0276(7) Uani 1 1 d . . . . .
H10A H 0.4169 0.6016 0.8946 0.033 Uiso 1 1 calc R U . . .
H10B H 0.3508 0.7389 0.8952 0.033 Uiso 1 1 calc R U . . .
C11 C 0.1896(3) 0.0702(3) 0.88395(14) 0.0397(8) Uani 1 1 d . . . . .
H11A H 0.1962 -0.0167 0.8984 0.060 Uiso 1 1 calc R U . . .
H11B H 0.2259 0.0745 0.8487 0.060 Uiso 1 1 calc R U . . .
H11C H 0.0967 0.0962 0.8763 0.060 Uiso 1 1 calc R U . . .
C12 C 0.4635(3) 0.1393(3) 0.94220(15) 0.0409(8) Uani 1 1 d . . . . .
H12A H 0.5154 0.1821 0.9752 0.061 Uiso 1 1 calc R U . . .
H12B H 0.4927 0.1679 0.9074 0.061 Uiso 1 1 calc R U . . .
H12C H 0.4761 0.0477 0.9462 0.061 Uiso 1 1 calc R U . . .
C13 C 0.2376(4) 0.1386(3) 1.00825(14) 0.0463(9) Uani 1 1 d . . . . .
H13A H 0.1428 0.1533 1.0062 0.069 Uiso 1 1 calc R U . . .
H13B H 0.2874 0.1924 1.0380 0.069 Uiso 1 1 calc R U . . .
H13C H 0.2578 0.0496 1.0174 0.069 Uiso 1 1 calc R U . . .
C14 C 0.3471(3) 0.4178(3) 0.96074(12) 0.0257(7) Uani 1 1 d . . . . .
H14A H 0.4294 0.4313 0.9454 0.031 Uiso 1 1 calc R U . . .
H14B H 0.3707 0.3758 0.9982 0.031 Uiso 1 1 calc R U . . .
C15 C 0.2834(3) 0.5438(3) 0.96807(12) 0.0260(7) Uani 1 1 d . . . . .
H15A H 0.2110 0.5327 0.9901 0.031 Uiso 1 1 calc R U . . .
H15B H 0.3493 0.6024 0.9893 0.031 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ti1 O1 1.6880(19) . ?
Ti1 N3 1.996(2) . ?
Ti1 N2 2.024(2) . ?
Ti1 N1 2.028(2) . ?
Ti1 N4 2.348(2) . ?
Ti1 K1 3.4427(8) . ?
Ti1 K1 4.2086(9) 2_546 ?
K1 O1 2.5558(19) 2_556 ?
K1 N2 2.907(2) . ?
K1 N1 3.016(2) . ?
K1 C1 3.203(3) . ?
K1 C6 3.287(3) . ?
K1 C9 3.375(3) . ?
K1 C11 3.393(3) 2_556 ?
K1 Si2 3.6665(11) . ?
K1 Si1 3.6923(11) . ?
Si1 N1 1.729(2) . ?
Si1 C3 1.872(3) . ?
Si1 C1 1.875(3) . ?
Si1 C2 1.879(3) . ?
Si2 N2 1.725(2) . ?
Si2 C8 1.865(3) . ?
Si2 C7 1.867(3) . ?
Si2 C6 1.884(3) . ?
Si3 N3 1.726(2) . ?
Si3 C11 1.865(3) . ?
Si3 C12 1.866(3) . ?
Si3 C13 1.872(3) . ?
N1 C4 1.477(3) . ?
N2 C9 1.471(3) . ?
N3 C14 1.478(3) . ?
N4 C10 1.468(4) . ?
N4 C15 1.469(3) . ?
N4 C5 1.475(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 C5 1.516(4) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.515(4) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.508(4) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ti1 N3 106.58(10) . . ?
O1 Ti1 N2 99.10(9) . . ?
N3 Ti1 N2 116.50(10) . . ?
O1 Ti1 N1 99.50(9) . . ?
N3 Ti1 N1 120.26(9) . . ?
N2 Ti1 N1 110.83(9) . . ?
O1 Ti1 N4 174.31(9) . . ?
N3 Ti1 N4 79.09(9) . . ?
N2 Ti1 N4 77.60(9) . . ?
N1 Ti1 N4 77.59(8) . . ?
O1 Ti1 K1 81.73(7) . . ?
N3 Ti1 K1 170.93(7) . . ?
N2 Ti1 K1 57.45(6) . . ?
N1 Ti1 K1 60.53(6) . . ?
N4 Ti1 K1 92.59(6) . . ?
O1 Ti1 K1 9.11(6) . 2_546 ?
N3 Ti1 K1 100.46(7) . 2_546 ?
N2 Ti1 K1 96.29(7) . 2_546 ?
N1 Ti1 K1 108.57(7) . 2_546 ?
N4 Ti1 K1 172.72(6) . 2_546 ?
K1 Ti1 K1 87.330(14) . 2_546 ?
O1 K1 N2 125.85(6) 2_556 . ?
O1 K1 N1 143.52(6) 2_556 . ?
N2 K1 N1 68.52(6) . . ?
O1 K1 C1 128.55(7) 2_556 . ?
N2 K1 C1 105.29(7) . . ?
N1 K1 C1 57.10(7) . . ?
O1 K1 C6 109.76(7) 2_556 . ?
N2 K1 C6 57.41(7) . . ?
N1 K1 C6 105.74(7) . . ?
C1 K1 C6 91.78(8) . . ?
O1 K1 C9 105.68(7) 2_556 . ?
N2 K1 C9 25.72(6) . . ?
N1 K1 C9 74.29(7) . . ?
C1 K1 C9 124.87(7) . . ?
C6 K1 C9 76.86(7) . . ?
O1 K1 C11 62.21(7) 2_556 2_556 ?
N2 K1 C11 128.40(8) . 2_556 ?
N1 K1 C11 140.20(8) . 2_556 ?
C1 K1 C11 83.11(8) . 2_556 ?
C6 K1 C11 71.75(8) . 2_556 ?
C9 K1 C11 138.45(8) . 2_556 ?
O1 K1 Ti1 157.53(5) 2_556 . ?
N2 K1 Ti1 35.93(5) . . ?
N1 K1 Ti1 35.83(4) . . ?
C1 K1 Ti1 72.55(6) . . ?
C6 K1 Ti1 73.07(6) . . ?
C9 K1 Ti1 52.43(5) . . ?
C11 K1 Ti1 136.09(6) 2_556 . ?
O1 K1 Si2 117.26(5) 2_556 . ?
N2 K1 Si2 27.44(5) . . ?
N1 K1 Si2 89.67(5) . . ?
C1 K1 Si2 105.17(6) . . ?
C6 K1 Si2 30.83(5) . . ?
C9 K1 Si2 46.43(5) . . ?
C11 K1 Si2 100.96(6) 2_556 . ?
Ti1 K1 Si2 53.858(18) . . ?
O1 K1 Si1 139.39(5) 2_556 . ?
N2 K1 Si1 89.90(5) . . ?
N1 K1 Si1 27.59(4) . . ?
C1 K1 Si1 30.52(5) . . ?
C6 K1 Si1 105.72(6) . . ?
C9 K1 Si1 100.99(5) . . ?
C11 K1 Si1 113.14(6) 2_556 . ?
Ti1 K1 Si1 53.993(19) . . ?
Si2 K1 Si1 103.33(2) . . ?
O1 K1 Ti1 6.00(4) 2_556 2_556 ?
N2 K1 Ti1 131.80(5) . 2_556 ?
N1 K1 Ti1 142.55(5) . 2_556 ?
C1 K1 Ti1 122.55(6) . 2_556 ?
C6 K1 Ti1 111.64(6) . 2_556 ?
C9 K1 Ti1 111.58(5) . 2_556 ?
C11 K1 Ti1 58.78(5) 2_556 2_556 ?
Ti1 K1 Ti1 162.92(2) . 2_556 ?
Si2 K1 Ti1 121.92(2) . 2_556 ?
Si1 K1 Ti1 134.67(2) . 2_556 ?
N1 Si1 C3 112.54(13) . . ?
N1 Si1 C1 111.31(13) . . ?
C3 Si1 C1 109.16(15) . . ?
N1 Si1 C2 111.32(13) . . ?
C3 Si1 C2 107.71(15) . . ?
C1 Si1 C2 104.42(14) . . ?
N1 Si1 K1 53.88(8) . . ?
C3 Si1 K1 144.40(11) . . ?
C1 Si1 K1 60.17(10) . . ?
C2 Si1 K1 107.87(11) . . ?
N2 Si2 C8 111.99(13) . . ?
N2 Si2 C7 112.65(14) . . ?
C8 Si2 C7 106.48(15) . . ?
N2 Si2 C6 112.00(13) . . ?
C8 Si2 C6 107.77(14) . . ?
C7 Si2 C6 105.54(15) . . ?
N2 Si2 K1 50.95(8) . . ?
C8 Si2 K1 141.57(10) . . ?
C7 Si2 K1 111.93(11) . . ?
C6 Si2 K1 63.40(10) . . ?
N3 Si3 C11 112.70(13) . . ?
N3 Si3 C12 110.33(14) . . ?
C11 Si3 C12 107.17(16) . . ?
N3 Si3 C13 110.99(14) . . ?
C11 Si3 C13 107.22(16) . . ?
C12 Si3 C13 108.23(16) . . ?
Ti1 O1 K1 164.89(10) . 2_546 ?
C4 N1 Si1 116.07(18) . . ?
C4 N1 Ti1 116.76(16) . . ?
Si1 N1 Ti1 119.35(12) . . ?
C4 N1 K1 115.81(16) . . ?
Si1 N1 K1 98.53(9) . . ?
Ti1 N1 K1 83.64(7) . . ?
C9 N2 Si2 121.31(18) . . ?
C9 N2 Ti1 118.23(17) . . ?
Si2 N2 Ti1 118.54(12) . . ?
C9 N2 K1 95.23(16) . . ?
Si2 N2 K1 101.61(10) . . ?
Ti1 N2 K1 86.63(8) . . ?
C14 N3 Si3 111.27(17) . . ?
C14 N3 Ti1 116.06(17) . . ?
Si3 N3 Ti1 132.32(13) . . ?
C10 N4 C15 112.8(2) . . ?
C10 N4 C5 112.8(2) . . ?
C15 N4 C5 111.8(2) . . ?
C10 N4 Ti1 106.66(16) . . ?
C15 N4 Ti1 104.79(16) . . ?
C5 N4 Ti1 107.44(16) . . ?
Si1 C1 K1 89.31(11) . . ?
Si1 C1 H1A 109.5 . . ?
K1 C1 H1A 64.8 . . ?
Si1 C1 H1B 109.5 . . ?
K1 C1 H1B 59.5 . . ?
H1A C1 H1B 109.5 . . ?
Si1 C1 H1C 109.5 . . ?
K1 C1 H1C 161.0 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
Si1 C2 H2A 109.5 . . ?
Si1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
Si1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
Si1 C3 H3A 109.5 . . ?
Si1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
Si1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N1 C4 C5 109.6(2) . . ?
N1 C4 H4A 109.8 . . ?
C5 C4 H4A 109.8 . . ?
N1 C4 H4B 109.8 . . ?
C5 C4 H4B 109.8 . . ?
H4A C4 H4B 108.2 . . ?
N4 C5 C4 109.4(2) . . ?
N4 C5 H5A 109.8 . . ?
C4 C5 H5A 109.8 . . ?
N4 C5 H5B 109.8 . . ?
C4 C5 H5B 109.8 . . ?
H5A C5 H5B 108.2 . . ?
Si2 C6 K1 85.76(10) . . ?
Si2 C6 H6A 109.5 . . ?
K1 C6 H6A 60.4 . . ?
Si2 C6 H6B 109.5 . . ?
K1 C6 H6B 164.4 . . ?
H6A C6 H6B 109.5 . . ?
Si2 C6 H6C 109.5 . . ?
K1 C6 H6C 66.7 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Si2 C7 H7A 109.5 . . ?
Si2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
Si2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Si2 C8 H8A 109.5 . . ?
Si2 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
Si2 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N2 C9 C10 110.8(2) . . ?
N2 C9 K1 59.05(13) . . ?
C10 C9 K1 125.54(19) . . ?
N2 C9 H9A 109.5 . . ?
C10 C9 H9A 109.5 . . ?
K1 C9 H9A 50.4 . . ?
N2 C9 H9B 109.5 . . ?
C10 C9 H9B 109.5 . . ?
K1 C9 H9B 124.6 . . ?
H9A C9 H9B 108.1 . . ?
N4 C10 C9 109.7(2) . . ?
N4 C10 H10A 109.7 . . ?
C9 C10 H10A 109.7 . . ?
N4 C10 H10B 109.7 . . ?
C9 C10 H10B 109.7 . . ?
H10A C10 H10B 108.2 . . ?
Si3 C11 K1 133.59(14) . 2_546 ?
Si3 C11 H11A 109.5 . . ?
K1 C11 H11A 116.8 2_546 . ?
Si3 C11 H11B 109.5 . . ?
K1 C11 H11B 51.8 2_546 . ?
H11A C11 H11B 109.5 . . ?
Si3 C11 H11C 109.5 . . ?
K1 C11 H11C 58.6 2_546 . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si3 C12 H12A 109.5 . . ?
Si3 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
Si3 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si3 C13 H13A 109.5 . . ?
Si3 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
Si3 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N3 C14 C15 110.8(2) . . ?
N3 C14 H14A 109.5 . . ?
C15 C14 H14A 109.5 . . ?
N3 C14 H14B 109.5 . . ?
C15 C14 H14B 109.5 . . ?
H14A C14 H14B 108.1 . . ?
N4 C15 C14 109.2(2) . . ?
N4 C15 H15A 109.8 . . ?
C14 C15 H15A 109.8 . . ?
N4 C15 H15B 109.8 . . ?
C14 C15 H15B 109.8 . . ?
H15A C15 H15B 108.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N3 Ti1 O1 K1 -48.7(4) . . . 2_546 ?
N2 Ti1 O1 K1 72.6(4) . . . 2_546 ?
N1 Ti1 O1 K1 -174.3(4) . . . 2_546 ?
K1 Ti1 O1 K1 127.6(4) . . . 2_546 ?
C3 Si1 N1 C4 -93.8(2) . . . . ?
C1 Si1 N1 C4 143.3(2) . . . . ?
C2 Si1 N1 C4 27.2(2) . . . . ?
K1 Si1 N1 C4 124.3(2) . . . . ?
C3 Si1 N1 Ti1 54.43(18) . . . . ?
C1 Si1 N1 Ti1 -68.48(17) . . . . ?
C2 Si1 N1 Ti1 175.47(13) . . . . ?
K1 Si1 N1 Ti1 -87.47(12) . . . . ?
C3 Si1 N1 K1 141.90(12) . . . . ?
C1 Si1 N1 K1 18.98(14) . . . . ?
C2 Si1 N1 K1 -97.06(12) . . . . ?
C8 Si2 N2 C9 117.0(2) . . . . ?
C7 Si2 N2 C9 -3.0(3) . . . . ?
C6 Si2 N2 C9 -121.8(2) . . . . ?
K1 Si2 N2 C9 -103.5(2) . . . . ?
C8 Si2 N2 Ti1 -46.99(17) . . . . ?
C7 Si2 N2 Ti1 -166.99(14) . . . . ?
C6 Si2 N2 Ti1 74.21(17) . . . . ?
K1 Si2 N2 Ti1 92.49(13) . . . . ?
C8 Si2 N2 K1 -139.48(12) . . . . ?
C7 Si2 N2 K1 100.52(13) . . . . ?
C6 Si2 N2 K1 -18.27(15) . . . . ?
C11 Si3 N3 C14 -172.1(2) . . . . ?
C12 Si3 N3 C14 -52.3(2) . . . . ?
C13 Si3 N3 C14 67.6(2) . . . . ?
C11 Si3 N3 Ti1 0.8(2) . . . . ?
C12 Si3 N3 Ti1 120.56(19) . . . . ?
C13 Si3 N3 Ti1 -119.5(2) . . . . ?
N1 Si1 C1 K1 -17.63(13) . . . . ?
C3 Si1 C1 K1 -142.46(11) . . . . ?
C2 Si1 C1 K1 102.58(12) . . . . ?
Si1 N1 C4 C5 -170.83(18) . . . . ?
Ti1 N1 C4 C5 40.1(3) . . . . ?
K1 N1 C4 C5 -56.0(2) . . . . ?
C10 N4 C5 C4 152.0(2) . . . . ?
C15 N4 C5 C4 -79.7(3) . . . . ?
Ti1 N4 C5 C4 34.7(2) . . . . ?
N1 C4 C5 N4 -48.8(3) . . . . ?
N2 Si2 C6 K1 15.80(13) . . . . ?
C8 Si2 C6 K1 139.42(11) . . . . ?
C7 Si2 C6 K1 -107.12(12) . . . . ?
Si2 N2 C9 C10 -133.2(2) . . . . ?
Ti1 N2 C9 C10 30.8(3) . . . . ?
K1 N2 C9 C10 119.8(2) . . . . ?
Si2 N2 C9 K1 106.99(18) . . . . ?
Ti1 N2 C9 K1 -88.98(14) . . . . ?
C15 N4 C10 C9 152.6(2) . . . . ?
C5 N4 C10 C9 -79.6(3) . . . . ?
Ti1 N4 C10 C9 38.1(3) . . . . ?
N2 C9 C10 N4 -46.0(3) . . . . ?
K1 C9 C10 N4 20.2(3) . . . . ?
N3 Si3 C11 K1 14.9(3) . . . 2_546 ?
C12 Si3 C11 K1 -106.6(2) . . . 2_546 ?
C13 Si3 C11 K1 137.3(2) . . . 2_546 ?
Si3 N3 C14 C15 -150.3(2) . . . . ?
Ti1 N3 C14 C15 35.5(3) . . . . ?
C10 N4 C15 C14 -76.2(3) . . . . ?
C5 N4 C15 C14 155.4(2) . . . . ?
Ti1 N4 C15 C14 39.4(2) . . . . ?
N3 C14 C15 N4 -50.6(3) . . . . ?

_refine_diff_density_max         0.380
_refine_diff_density_min         -0.281
_refine_diff_density_rms         0.066

_shelxl_version_number           2013-4

_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: thf'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_6py
_database_code_depnum_ccdc_archive 'CCDC 1586684'
_audit_update_record             
;
2017-11-20 deposited with the CCDC.
2018-01-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H12 B Cl8, C20 H44 N5 Si3 Ti'
_chemical_formula_sum            'C44 H56 B Cl8 N5 Si3 Ti'
_chemical_formula_weight         1081.51

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2776 0.4457 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   16.8069(18)
_cell_length_b                   17.8453(19)
_cell_length_c                   17.9679(19)
_cell_angle_alpha                94.240(2)
_cell_angle_beta                 92.638(3)
_cell_angle_gamma                92.916(3)
_cell_volume                     5360.6(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3182
_cell_measurement_theta_min      2.29
_cell_measurement_theta_max      19.53

_exptl_crystal_description       fragment
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.340
_exptl_crystal_F_000             2240
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.300
_exptl_absorpt_coefficient_mu    0.661
_shelx_estimated_absorpt_T_min   0.802
_shelx_estimated_absorpt_T_max   0.826
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8644
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'SADABS Bruker'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         microsource
_diffrn_radiation_monochromator  multilayer
_diffrn_measurement_device_type  'Bruker APEX CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_wavelength     0.71073
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            66527
_diffrn_reflns_av_unetI/netI     0.1268
_diffrn_reflns_av_R_equivalents  0.1127
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.138
_diffrn_reflns_theta_max         26.553
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             22235
_reflns_number_gt                13949
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SIR-92 (Altomare, 1994)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0420P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         22235
_refine_ls_number_parameters     1135
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1107
_refine_ls_R_factor_gt           0.0612
_refine_ls_wR_factor_ref         0.1494
_refine_ls_wR_factor_gt          0.1271
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_restrained_S_all      1.015
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ti1 Ti 0.77696(4) 0.48951(4) 0.74888(4) 0.02116(18) Uani 1 1 d . . . . .
Si1 Si 0.60917(7) 0.50321(6) 0.84719(7) 0.0230(3) Uani 1 1 d . . . . .
Si2 Si 0.77213(8) 0.34735(7) 0.62239(9) 0.0370(3) Uani 1 1 d . . . . .
Si3 Si 0.83807(8) 0.67098(7) 0.79796(7) 0.0295(3) Uani 1 1 d . . . . .
N1 N 0.6875(2) 0.45945(19) 0.8034(2) 0.0277(9) Uani 1 1 d . . . . .
N2 N 0.8213(2) 0.40819(19) 0.6930(2) 0.0256(8) Uani 1 1 d . . . . .
N3 N 0.8454(2) 0.5725(2) 0.7910(2) 0.0367(10) Uani 1 1 d . . . . .
N4 N 0.8438(2) 0.4315(2) 0.8398(2) 0.0313(9) Uani 1 1 d . . . . .
N5 N 0.7448(2) 0.54187(18) 0.64691(19) 0.0234(8) Uani 1 1 d . . . . .
C1 C 0.5174(3) 0.4403(3) 0.8373(3) 0.0377(12) Uani 1 1 d . . . . .
H1A H 0.5023 0.4289 0.7842 0.056 Uiso 1 1 calc R U . . .
H1B H 0.4740 0.4653 0.8620 0.056 Uiso 1 1 calc R U . . .
H1C H 0.5273 0.3935 0.8606 0.056 Uiso 1 1 calc R U . . .
C2 C 0.5874(3) 0.5905(2) 0.8026(3) 0.0338(11) Uani 1 1 d . . . . .
H2A H 0.6367 0.6222 0.8017 0.051 Uiso 1 1 calc R U . . .
H2B H 0.5483 0.6178 0.8312 0.051 Uiso 1 1 calc R U . . .
H2C H 0.5658 0.5777 0.7514 0.051 Uiso 1 1 calc R U . . .
C3 C 0.6344(3) 0.5263(3) 0.9485(3) 0.0426(13) Uani 1 1 d . . . . .
H3A H 0.6414 0.4797 0.9731 0.064 Uiso 1 1 calc R U . . .
H3B H 0.5911 0.5533 0.9710 0.064 Uiso 1 1 calc R U . . .
H3C H 0.6839 0.5580 0.9547 0.064 Uiso 1 1 calc R U . . .
C4 C 0.8097(3) 0.3643(3) 0.5287(3) 0.0552(16) Uani 1 1 d . . . . .
H4A H 0.8021 0.4167 0.5182 0.083 Uiso 1 1 calc R U . . .
H4B H 0.7801 0.3305 0.4905 0.083 Uiso 1 1 calc R U . . .
H4C H 0.8665 0.3548 0.5283 0.083 Uiso 1 1 calc R U . . .
C5 C 0.7909(3) 0.2484(3) 0.6421(4) 0.0624(18) Uani 1 1 d . . . . .
H5A H 0.8484 0.2430 0.6490 0.094 Uiso 1 1 calc R U . . .
H5B H 0.7694 0.2141 0.6001 0.094 Uiso 1 1 calc R U . . .
H5C H 0.7647 0.2361 0.6877 0.094 Uiso 1 1 calc R U . . .
C6 C 0.6629(3) 0.3610(3) 0.6206(3) 0.0435(13) Uani 1 1 d . . . . .
H6A H 0.6455 0.3668 0.6719 0.065 Uiso 1 1 calc R U . . .
H6B H 0.6342 0.3171 0.5939 0.065 Uiso 1 1 calc R U . . .
H6C H 0.6516 0.4062 0.5951 0.065 Uiso 1 1 calc R U . . .
C7 C 0.9376(3) 0.7175(3) 0.7856(3) 0.0418(13) Uani 1 1 d . . . . .
H7A H 0.9742 0.7078 0.8274 0.063 Uiso 1 1 calc R U . . .
H7B H 0.9326 0.7718 0.7842 0.063 Uiso 1 1 calc R U . . .
H7C H 0.9585 0.6973 0.7386 0.063 Uiso 1 1 calc R U . . .
C8 C 0.8041(4) 0.7006(3) 0.8917(3) 0.0573(17) Uani 1 1 d . . . . .
H8A H 0.7502 0.6787 0.8971 0.086 Uiso 1 1 calc R U . . .
H8B H 0.8037 0.7556 0.8975 0.086 Uiso 1 1 calc R U . . .
H8C H 0.8406 0.6831 0.9301 0.086 Uiso 1 1 calc R U . . .
C9 C 0.7685(3) 0.7055(2) 0.7269(3) 0.0324(11) Uani 1 1 d . . . . .
H9A H 0.7900 0.6974 0.6773 0.049 Uiso 1 1 calc R U . . .
H9B H 0.7620 0.7593 0.7382 0.049 Uiso 1 1 calc R U . . .
H9C H 0.7166 0.6780 0.7275 0.049 Uiso 1 1 calc R U . . .
C10 C 0.7053(3) 0.3858(3) 0.8347(3) 0.0405(13) Uani 1 1 d . . . . .
H10A H 0.6605 0.3683 0.8641 0.049 Uiso 1 1 calc R U . . .
H10B H 0.7126 0.3471 0.7936 0.049 Uiso 1 1 calc R U . . .
C11 C 0.7804(3) 0.3982(3) 0.8839(3) 0.0426(13) Uani 1 1 d . . . . .
H11A H 0.7711 0.4325 0.9281 0.051 Uiso 1 1 calc R U . . .
H11B H 0.7967 0.3497 0.9015 0.051 Uiso 1 1 calc R U . . .
C12 C 0.9010(3) 0.3894(3) 0.7228(3) 0.0354(12) Uani 1 1 d . . . . .
H12A H 0.9400 0.4325 0.7206 0.043 Uiso 1 1 calc R U . . .
H12B H 0.9201 0.3454 0.6934 0.043 Uiso 1 1 calc R U . . .
C13 C 0.8908(3) 0.3718(3) 0.8020(3) 0.0415(13) Uani 1 1 d . . . . .
H13A H 0.9437 0.3703 0.8284 0.050 Uiso 1 1 calc R U . . .
H13B H 0.8625 0.3220 0.8034 0.050 Uiso 1 1 calc R U . . .
C14 C 0.9169(4) 0.5501(4) 0.8368(4) 0.092(3) Uani 1 1 d . . . . .
H14A H 0.9585 0.5333 0.8030 0.111 Uiso 1 1 calc R U . . .
H14B H 0.9395 0.5942 0.8690 0.111 Uiso 1 1 calc R U . . .
C15 C 0.8947(4) 0.4903(3) 0.8826(3) 0.0563(17) Uani 1 1 d . . . . .
H15A H 0.8658 0.5110 0.9256 0.068 Uiso 1 1 calc R U . . .
H15B H 0.9434 0.4681 0.9024 0.068 Uiso 1 1 calc R U . . .
C16 C 0.8083(3) 0.5605(2) 0.6072(2) 0.0280(10) Uani 1 1 d . . . . .
H16 H 0.8596 0.5477 0.6250 0.034 Uiso 1 1 calc R U . . .
C17 C 0.8026(3) 0.5966(3) 0.5429(3) 0.0396(12) Uani 1 1 d . . . . .
H17 H 0.8491 0.6089 0.5172 0.047 Uiso 1 1 calc R U . . .
C18 C 0.7289(3) 0.6149(3) 0.5159(3) 0.0439(13) Uani 1 1 d . . . . .
H18 H 0.7234 0.6395 0.4710 0.053 Uiso 1 1 calc R U . . .
C19 C 0.6623(3) 0.5968(3) 0.5556(2) 0.0357(12) Uani 1 1 d . . . . .
H19 H 0.6107 0.6095 0.5388 0.043 Uiso 1 1 calc R U . . .
C20 C 0.6729(3) 0.5596(2) 0.6203(2) 0.0246(10) Uani 1 1 d . . . . .
H20 H 0.6273 0.5463 0.6468 0.030 Uiso 1 1 calc R U . . .
Cl1 Cl 0.91884(7) 0.88130(6) 0.96370(6) 0.0321(3) Uani 1 1 d . . . . .
Cl2 Cl 0.88071(7) 1.17933(6) 0.96701(6) 0.0309(3) Uani 1 1 d . . . . .
Cl3 Cl 0.92850(7) 0.81423(6) 0.58603(7) 0.0319(3) Uani 1 1 d . . . . .
Cl4 Cl 0.96054(7) 1.11560(6) 0.58470(7) 0.0353(3) Uani 1 1 d . . . . .
Cl5 Cl 0.55832(7) 1.21383(6) 0.84208(7) 0.0340(3) Uani 1 1 d . . . . .
Cl6 Cl 0.59000(7) 1.14925(6) 0.54873(6) 0.0335(3) Uani 1 1 d . . . . .
Cl7 Cl 0.57232(7) 0.78356(6) 0.88747(6) 0.0319(3) Uani 1 1 d . . . . .
Cl8 Cl 0.56206(6) 0.77559(5) 0.58692(5) 0.0238(2) Uani 1 1 d . . . . .
B1 B 0.7402(3) 0.9897(2) 0.7481(3) 0.0174(10) Uani 1 1 d . . . . .
C21 C 0.7932(2) 1.0056(2) 0.8266(2) 0.0167(8) Uani 1 1 d . . . . .
C22 C 0.8286(2) 0.9456(2) 0.8608(2) 0.0198(9) Uani 1 1 d . . . . .
H22 H 0.8188 0.8956 0.8391 0.024 Uiso 1 1 calc R U . . .
C23 C 0.8769(2) 0.9581(2) 0.9247(2) 0.0217(9) Uani 1 1 d . . . . .
C24 C 0.8937(2) 1.0290(2) 0.9599(2) 0.0237(10) Uani 1 1 d . . . . .
H24 H 0.9258 1.0365 1.0050 0.028 Uiso 1 1 calc R U . . .
C25 C 0.8612(2) 1.0884(2) 0.9260(2) 0.0209(9) Uani 1 1 d . . . . .
C26 C 0.8130(2) 1.0775(2) 0.8608(2) 0.0200(9) Uani 1 1 d . . . . .
H26 H 0.7929 1.1201 0.8389 0.024 Uiso 1 1 calc R U . . .
C27 C 0.8092(2) 0.9802(2) 0.6861(2) 0.0153(8) Uani 1 1 d . . . . .
C28 C 0.8359(2) 0.9097(2) 0.6622(2) 0.0177(9) Uani 1 1 d . . . . .
H28 H 0.8101 0.8654 0.6779 0.021 Uiso 1 1 calc R U . . .
C29 C 0.8992(2) 0.9035(2) 0.6162(2) 0.0186(9) Uani 1 1 d . . . . .
C30 C 0.9394(2) 0.9659(2) 0.5916(2) 0.0190(9) Uani 1 1 d . . . . .
H30 H 0.9831 0.9613 0.5603 0.023 Uiso 1 1 calc R U . . .
C31 C 0.9126(2) 1.0351(2) 0.6149(2) 0.0202(9) Uani 1 1 d . . . . .
C32 C 0.8497(2) 1.0425(2) 0.6611(2) 0.0200(9) Uani 1 1 d . . . . .
H32 H 0.8338 1.0914 0.6761 0.024 Uiso 1 1 calc R U . . .
C33 C 0.6833(2) 1.0588(2) 0.7298(2) 0.0167(8) Uani 1 1 d . . . . .
C34 C 0.6468(2) 1.1023(2) 0.7865(2) 0.0197(9) Uani 1 1 d . . . . .
H34 H 0.6557 1.0917 0.8371 0.024 Uiso 1 1 calc R U . . .
C35 C 0.5985(2) 1.1598(2) 0.7697(2) 0.0207(9) Uani 1 1 d . . . . .
C36 C 0.5815(2) 1.1766(2) 0.6973(2) 0.0221(9) Uani 1 1 d . . . . .
H36 H 0.5489 1.2167 0.6863 0.027 Uiso 1 1 calc R U . . .
C37 C 0.6141(2) 1.1324(2) 0.6414(2) 0.0219(9) Uani 1 1 d . . . . .
C38 C 0.6644(2) 1.0756(2) 0.6563(2) 0.0186(9) Uani 1 1 d . . . . .
H38 H 0.6866 1.0476 0.6161 0.022 Uiso 1 1 calc R U . . .
C39 C 0.6802(2) 0.9139(2) 0.7459(2) 0.0167(8) Uani 1 1 d . . . . .
C40 C 0.6547(2) 0.8827(2) 0.8105(2) 0.0183(9) Uani 1 1 d . . . . .
H40 H 0.6736 0.9046 0.8582 0.022 Uiso 1 1 calc R U . . .
C41 C 0.6021(2) 0.8199(2) 0.8052(2) 0.0189(9) Uani 1 1 d . . . . .
C42 C 0.5722(2) 0.7855(2) 0.7378(2) 0.0172(8) Uani 1 1 d . . . . .
H42 H 0.5363 0.7424 0.7351 0.021 Uiso 1 1 calc R U . . .
C43 C 0.5973(2) 0.8171(2) 0.6745(2) 0.0173(9) Uani 1 1 d . . . . .
C44 C 0.6492(2) 0.8799(2) 0.6777(2) 0.0172(8) Uani 1 1 d . . . . .
H44 H 0.6641 0.9002 0.6326 0.021 Uiso 1 1 calc R U . . .
Ti2 Ti 0.28592(4) 0.98266(4) 0.74653(4) 0.01580(16) Uani 1 1 d . . . . .
Si4 Si 0.34825(7) 1.01716(7) 0.92876(6) 0.0230(3) Uani 1 1 d . . . . .
Si5 Si 0.24273(7) 1.09073(7) 0.61119(7) 0.0242(3) Uani 1 1 d . . . . .
Si6 Si 0.22802(9) 0.80359(7) 0.73215(8) 0.0395(4) Uani 1 1 d . . . . .
N6 N 0.3469(2) 0.97516(18) 0.83714(18) 0.0211(8) Uani 1 1 d . . . . .
N7 N 0.3033(2) 1.06607(18) 0.68666(18) 0.0209(8) Uani 1 1 d . . . . .
N8 N 0.2658(2) 0.88615(17) 0.69626(19) 0.0208(8) Uani 1 1 d . . . . .
N9 N 0.40895(19) 0.96180(18) 0.69986(18) 0.0199(7) Uani 1 1 d . . . . .
N10 N 0.1666(2) 1.0164(2) 0.77539(18) 0.0271(8) Uani 1 1 d . . . . .
C45 C 0.4455(3) 1.0715(2) 0.9497(2) 0.0302(11) Uani 1 1 d . . . . .
H45A H 0.4893 1.0379 0.9423 0.045 Uiso 1 1 calc R U . . .
H45B H 0.4481 1.0928 1.0016 0.045 Uiso 1 1 calc R U . . .
H45C H 0.4503 1.1122 0.9162 0.045 Uiso 1 1 calc R U . . .
C46 C 0.2670(3) 1.0828(2) 0.9405(2) 0.0314(11) Uani 1 1 d . . . . .
H46A H 0.2743 1.1237 0.9075 0.047 Uiso 1 1 calc R U . . .
H46B H 0.2681 1.1038 0.9925 0.047 Uiso 1 1 calc R U . . .
H46C H 0.2154 1.0557 0.9277 0.047 Uiso 1 1 calc R U . . .
C47 C 0.3351(3) 0.9422(3) 0.9954(2) 0.0348(11) Uani 1 1 d . . . . .
H47A H 0.2806 0.9196 0.9890 0.052 Uiso 1 1 calc R U . . .
H47B H 0.3446 0.9644 1.0468 0.052 Uiso 1 1 calc R U . . .
H47C H 0.3731 0.9033 0.9853 0.052 Uiso 1 1 calc R U . . .
C48 C 0.2158(3) 1.1901(2) 0.6260(3) 0.0448(14) Uani 1 1 d . . . . .
H48A H 0.1852 1.1962 0.6710 0.067 Uiso 1 1 calc R U . . .
H48B H 0.1834 1.2035 0.5827 0.067 Uiso 1 1 calc R U . . .
H48C H 0.2645 1.2230 0.6321 0.067 Uiso 1 1 calc R U . . .
C49 C 0.1513(3) 1.0270(2) 0.5994(2) 0.0288(10) Uani 1 1 d . . . . .
H49A H 0.1658 0.9750 0.6040 0.043 Uiso 1 1 calc R U . . .
H49B H 0.1256 1.0313 0.5500 0.043 Uiso 1 1 calc R U . . .
H49C H 0.1144 1.0412 0.6380 0.043 Uiso 1 1 calc R U . . .
C50 C 0.2959(3) 1.0818(3) 0.5225(2) 0.0406(13) Uani 1 1 d . . . . .
H50A H 0.3444 1.1151 0.5271 0.061 Uiso 1 1 calc R U . . .
H50B H 0.2610 1.0961 0.4813 0.061 Uiso 1 1 calc R U . . .
H50C H 0.3102 1.0296 0.5124 0.061 Uiso 1 1 calc R U . . .
C51 C 0.2105(3) 0.8214(3) 0.8336(3) 0.0500(15) Uani 1 1 d . . . . .
H51A H 0.2617 0.8246 0.8624 0.075 Uiso 1 1 calc R U . . .
H51B H 0.1766 0.7800 0.8499 0.075 Uiso 1 1 calc R U . . .
H51C H 0.1841 0.8688 0.8418 0.075 Uiso 1 1 calc R U . . .
C52 C 0.3015(4) 0.7281(3) 0.7236(4) 0.073(2) Uani 1 1 d . . . . .
H52A H 0.3097 0.7149 0.6706 0.110 Uiso 1 1 calc R U . . .
H52B H 0.2809 0.6834 0.7466 0.110 Uiso 1 1 calc R U . . .
H52C H 0.3524 0.7464 0.7489 0.110 Uiso 1 1 calc R U . . .
C53 C 0.1345(4) 0.7704(3) 0.6764(4) 0.075(2) Uani 1 1 d . . . . .
H53A H 0.0963 0.8102 0.6787 0.112 Uiso 1 1 calc R U . . .
H53B H 0.1111 0.7254 0.6971 0.112 Uiso 1 1 calc R U . . .
H53C H 0.1469 0.7581 0.6243 0.112 Uiso 1 1 calc R U . . .
C54 C 0.4164(3) 0.9269(2) 0.8268(2) 0.0258(10) Uani 1 1 d . . . . .
H54A H 0.3975 0.8742 0.8123 0.031 Uiso 1 1 calc R U . . .
H54B H 0.4496 0.9281 0.8739 0.031 Uiso 1 1 calc R U . . .
C55 C 0.4642(2) 0.9579(2) 0.7660(2) 0.0227(9) Uani 1 1 d . . . . .
H55A H 0.4879 1.0087 0.7826 0.027 Uiso 1 1 calc R U . . .
H55B H 0.5079 0.9247 0.7535 0.027 Uiso 1 1 calc R U . . .
C56 C 0.3879(2) 1.0924(2) 0.6861(2) 0.0251(10) Uani 1 1 d . . . . .
H56A H 0.4087 1.1097 0.7372 0.030 Uiso 1 1 calc R U . . .
H56B H 0.3941 1.1346 0.6537 0.030 Uiso 1 1 calc R U . . .
C57 C 0.4323(2) 1.0251(2) 0.6557(2) 0.0259(10) Uani 1 1 d . . . . .
H57A H 0.4174 1.0127 0.6021 0.031 Uiso 1 1 calc R U . . .
H57B H 0.4907 1.0363 0.6613 0.031 Uiso 1 1 calc R U . . .
C58 C 0.3122(3) 0.8774(2) 0.6279(2) 0.0272(10) Uani 1 1 d . . . . .
H58A H 0.2975 0.9153 0.5928 0.033 Uiso 1 1 calc R U . . .
H58B H 0.3012 0.8266 0.6024 0.033 Uiso 1 1 calc R U . . .
C59 C 0.4000(2) 0.8890(2) 0.6532(2) 0.0247(10) Uani 1 1 d . . . . .
H59A H 0.4165 0.8472 0.6828 0.030 Uiso 1 1 calc R U . . .
H59B H 0.4336 0.8908 0.6094 0.030 Uiso 1 1 calc R U . . .
C60 C 0.1557(3) 1.0907(3) 0.7876(2) 0.0351(12) Uani 1 1 d . . . . .
H60 H 0.2007 1.1253 0.7889 0.042 Uiso 1 1 calc R U . . .
C61 C 0.0812(4) 1.1180(4) 0.7984(3) 0.066(2) Uani 1 1 d . . . . .
H61 H 0.0752 1.1705 0.8076 0.079 Uiso 1 1 calc R U . . .
C62 C 0.0160(4) 1.0677(5) 0.7956(3) 0.083(3) Uani 1 1 d . . . . .
H62 H -0.0356 1.0853 0.8035 0.100 Uiso 1 1 calc R U . . .
C63 C 0.0255(3) 0.9932(4) 0.7814(3) 0.0615(19) Uani 1 1 d . . . . .
H63 H -0.0192 0.9580 0.7779 0.074 Uiso 1 1 calc R U . . .
C64 C 0.1016(3) 0.9695(3) 0.7721(3) 0.0458(14) Uani 1 1 d . . . . .
H64 H 0.1082 0.9171 0.7628 0.055 Uiso 1 1 calc R U . . .
Cl9 Cl 0.41020(8) 0.66831(8) 0.94119(8) 0.0529(4) Uani 1 1 d . . . . .
Cl10 Cl 0.09052(7) 0.64577(6) 0.94974(6) 0.0330(3) Uani 1 1 d . . . . .
Cl11 Cl 0.45244(7) 0.60236(6) 0.60189(7) 0.0383(3) Uani 1 1 d . . . . .
Cl12 Cl 0.44184(6) 0.30067(6) 0.60193(6) 0.0270(2) Uani 1 1 d . . . . .
Cl13 Cl 0.03104(6) 0.30323(5) 0.56923(6) 0.0260(2) Uani 1 1 d . . . . .
Cl14 Cl 0.01890(6) 0.60427(5) 0.60418(6) 0.0231(2) Uani 1 1 d . . . . .
Cl15 Cl 0.37841(7) 0.27215(6) 0.93445(6) 0.0335(3) Uani 1 1 d . . . . .
Cl16 Cl 0.05834(7) 0.28510(6) 0.92197(6) 0.0314(3) Uani 1 1 d . . . . .
B2 B 0.2375(3) 0.4622(2) 0.7610(3) 0.0175(10) Uani 1 1 d . . . . .
C65 C 0.2427(2) 0.5355(2) 0.8211(2) 0.0174(9) Uani 1 1 d . . . . .
C66 C 0.3154(2) 0.5703(2) 0.8502(2) 0.0206(9) Uani 1 1 d . . . . .
H66 H 0.3639 0.5542 0.8310 0.025 Uiso 1 1 calc R U . . .
C67 C 0.3176(3) 0.6277(2) 0.9065(2) 0.0271(10) Uani 1 1 d . . . . .
C68 C 0.2498(3) 0.6535(2) 0.9367(2) 0.0226(9) Uani 1 1 d . . . . .
H68 H 0.2520 0.6939 0.9744 0.027 Uiso 1 1 calc R U . . .
C69 C 0.1786(2) 0.6183(2) 0.9099(2) 0.0206(9) Uani 1 1 d . . . . .
C70 C 0.1740(2) 0.5607(2) 0.8534(2) 0.0173(9) Uani 1 1 d . . . . .
H70 H 0.1234 0.5381 0.8364 0.021 Uiso 1 1 calc R U . . .
C71 C 0.3151(2) 0.4576(2) 0.7086(2) 0.0171(9) Uani 1 1 d . . . . .
C72 C 0.3495(2) 0.5224(2) 0.6808(2) 0.0231(9) Uani 1 1 d . . . . .
H72 H 0.3298 0.5700 0.6951 0.028 Uiso 1 1 calc R U . . .
C73 C 0.4113(3) 0.5186(2) 0.6332(2) 0.0243(10) Uani 1 1 d . . . . .
C74 C 0.4427(2) 0.4516(2) 0.6096(2) 0.0234(9) Uani 1 1 d . . . . .
H74 H 0.4862 0.4497 0.5776 0.028 Uiso 1 1 calc R U . . .
C75 C 0.4079(2) 0.3876(2) 0.6348(2) 0.0189(9) Uani 1 1 d . . . . .
C76 C 0.3455(2) 0.3897(2) 0.6826(2) 0.0181(9) Uani 1 1 d . . . . .
H76 H 0.3229 0.3438 0.6981 0.022 Uiso 1 1 calc R U . . .
C77 C 0.1606(2) 0.4606(2) 0.7018(2) 0.0156(8) Uani 1 1 d . . . . .
C78 C 0.1297(2) 0.3923(2) 0.6652(2) 0.0179(9) Uani 1 1 d . . . . .
H78 H 0.1522 0.3467 0.6772 0.021 Uiso 1 1 calc R U . . .
C79 C 0.0673(2) 0.3899(2) 0.6123(2) 0.0171(8) Uani 1 1 d . . . . .
C80 C 0.0317(2) 0.4543(2) 0.5926(2) 0.0182(9) Uani 1 1 d . . . . .
H80 H -0.0117 0.4522 0.5566 0.022 Uiso 1 1 calc R U . . .
C81 C 0.0623(2) 0.5216(2) 0.6275(2) 0.0161(8) Uani 1 1 d . . . . .
C82 C 0.1250(2) 0.5257(2) 0.6804(2) 0.0175(9) Uani 1 1 d . . . . .
H82 H 0.1444 0.5735 0.7026 0.021 Uiso 1 1 calc R U . . .
C83 C 0.2305(2) 0.3918(2) 0.8145(2) 0.0164(8) Uani 1 1 d . . . . .
C84 C 0.2982(2) 0.3615(2) 0.8461(2) 0.0193(9) Uani 1 1 d . . . . .
H84 H 0.3496 0.3782 0.8321 0.023 Uiso 1 1 calc R U . . .
C85 C 0.2917(2) 0.3077(2) 0.8974(2) 0.0224(9) Uani 1 1 d . . . . .
C86 C 0.2190(2) 0.2820(2) 0.9204(2) 0.0207(9) Uani 1 1 d . . . . .
H86 H 0.2150 0.2446 0.9552 0.025 Uiso 1 1 calc R U . . .
C87 C 0.1521(2) 0.3131(2) 0.8908(2) 0.0218(9) Uani 1 1 d . . . . .
C88 C 0.1567(2) 0.3656(2) 0.8382(2) 0.0200(9) Uani 1 1 d . . . . .
H88 H 0.1091 0.3842 0.8179 0.024 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ti1 N2 1.906(4) . ?
Ti1 N1 1.908(4) . ?
Ti1 N3 1.916(4) . ?
Ti1 N5 2.176(3) . ?
Ti1 N4 2.281(4) . ?
Si1 N1 1.752(4) . ?
Si1 C2 1.848(4) . ?
Si1 C1 1.855(4) . ?
Si1 C3 1.861(5) . ?
Si2 N2 1.755(4) . ?
Si2 C6 1.863(5) . ?
Si2 C4 1.864(6) . ?
Si2 C5 1.866(5) . ?
Si3 N3 1.763(4) . ?
Si3 C8 1.852(5) . ?
Si3 C9 1.852(5) . ?
Si3 C7 1.859(5) . ?
N1 C10 1.506(5) . ?
N2 C12 1.482(5) . ?
N3 C14 1.512(6) . ?
N4 C15 1.468(6) . ?
N4 C11 1.485(6) . ?
N4 C13 1.498(6) . ?
N5 C20 1.341(5) . ?
N5 C16 1.351(5) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.505(7) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.496(6) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.441(8) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.367(6) . ?
C16 H16 0.9500 . ?
C17 C18 1.374(7) . ?
C17 H17 0.9500 . ?
C18 C19 1.391(7) . ?
C18 H18 0.9500 . ?
C19 C20 1.389(6) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
Cl1 C23 1.750(4) . ?
Cl2 C25 1.741(4) . ?
Cl3 C29 1.745(4) . ?
Cl4 C31 1.745(4) . ?
Cl5 C35 1.744(4) . ?
Cl6 C37 1.746(4) . ?
Cl7 C41 1.741(4) . ?
Cl8 C43 1.752(4) . ?
B1 C21 1.631(6) . ?
B1 C33 1.641(6) . ?
B1 C39 1.642(6) . ?
B1 C27 1.651(6) . ?
C21 C26 1.400(5) . ?
C21 C22 1.417(5) . ?
C22 C23 1.372(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.381(5) . ?
C24 C25 1.385(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.389(5) . ?
C26 H26 0.9500 . ?
C27 C32 1.388(5) . ?
C27 C28 1.403(5) . ?
C28 C29 1.381(5) . ?
C28 H28 0.9500 . ?
C29 C30 1.384(5) . ?
C30 C31 1.378(5) . ?
C30 H30 0.9500 . ?
C31 C32 1.379(6) . ?
C32 H32 0.9500 . ?
C33 C38 1.401(5) . ?
C33 C34 1.415(5) . ?
C34 C35 1.384(5) . ?
C34 H34 0.9500 . ?
C35 C36 1.376(6) . ?
C36 C37 1.383(6) . ?
C36 H36 0.9500 . ?
C37 C38 1.386(5) . ?
C38 H38 0.9500 . ?
C39 C44 1.394(5) . ?
C39 C40 1.398(5) . ?
C40 C41 1.387(5) . ?
C40 H40 0.9500 . ?
C41 C42 1.378(5) . ?
C42 C43 1.381(5) . ?
C42 H42 0.9500 . ?
C43 C44 1.381(5) . ?
C44 H44 0.9500 . ?
Ti2 N8 1.892(3) . ?
Ti2 N6 1.901(3) . ?
Ti2 N7 1.918(3) . ?
Ti2 N10 2.197(4) . ?
Ti2 N9 2.304(3) . ?
Si4 N6 1.756(3) . ?
Si4 C46 1.854(4) . ?
Si4 C45 1.866(5) . ?
Si4 C47 1.872(4) . ?
Si5 N7 1.753(3) . ?
Si5 C48 1.855(4) . ?
Si5 C49 1.858(4) . ?
Si5 C50 1.863(5) . ?
Si6 N8 1.753(3) . ?
Si6 C51 1.866(5) . ?
Si6 C53 1.871(6) . ?
Si6 C52 1.877(6) . ?
N6 C54 1.495(5) . ?
N7 C56 1.475(5) . ?
N8 C58 1.487(5) . ?
N9 C57 1.475(5) . ?
N9 C55 1.483(5) . ?
N9 C59 1.491(5) . ?
N10 C64 1.338(6) . ?
N10 C60 1.351(6) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 C55 1.507(6) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 C57 1.527(6) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 C59 1.524(6) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 C61 1.383(7) . ?
C60 H60 0.9500 . ?
C61 C62 1.378(10) . ?
C61 H61 0.9500 . ?
C62 C63 1.354(9) . ?
C62 H62 0.9500 . ?
C63 C64 1.382(7) . ?
C63 H63 0.9500 . ?
C64 H64 0.9500 . ?
Cl9 C67 1.750(4) . ?
Cl10 C69 1.750(4) . ?
Cl11 C73 1.756(4) . ?
Cl12 C75 1.751(4) . ?
Cl13 C79 1.746(4) . ?
Cl14 C81 1.749(4) . ?
Cl15 C85 1.743(4) . ?
Cl16 C87 1.759(4) . ?
B2 C65 1.630(6) . ?
B2 C77 1.633(6) . ?
B2 C83 1.640(6) . ?
B2 C71 1.645(6) . ?
C65 C70 1.396(5) . ?
C65 C66 1.402(5) . ?
C66 C67 1.383(6) . ?
C66 H66 0.9500 . ?
C67 C68 1.371(6) . ?
C68 C69 1.373(5) . ?
C68 H68 0.9500 . ?
C69 C70 1.388(5) . ?
C70 H70 0.9500 . ?
C71 C76 1.396(5) . ?
C71 C72 1.403(5) . ?
C72 C73 1.376(6) . ?
C72 H72 0.9500 . ?
C73 C74 1.379(6) . ?
C74 C75 1.373(5) . ?
C74 H74 0.9500 . ?
C75 C76 1.386(5) . ?
C76 H76 0.9500 . ?
C77 C78 1.405(5) . ?
C77 C82 1.406(5) . ?
C78 C79 1.379(5) . ?
C78 H78 0.9500 . ?
C79 C80 1.383(5) . ?
C80 C81 1.376(5) . ?
C80 H80 0.9500 . ?
C81 C82 1.381(5) . ?
C82 H82 0.9500 . ?
C83 C84 1.399(5) . ?
C83 C88 1.400(5) . ?
C84 C85 1.383(5) . ?
C84 H84 0.9500 . ?
C85 C86 1.375(6) . ?
C86 C87 1.381(5) . ?
C86 H86 0.9500 . ?
C87 C88 1.380(5) . ?
C88 H88 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Ti1 N1 113.60(15) . . ?
N2 Ti1 N3 119.60(17) . . ?
N1 Ti1 N3 117.97(17) . . ?
N2 Ti1 N5 91.16(14) . . ?
N1 Ti1 N5 113.73(14) . . ?
N3 Ti1 N5 95.13(14) . . ?
N2 Ti1 N4 77.81(14) . . ?
N1 Ti1 N4 81.82(14) . . ?
N3 Ti1 N4 80.47(14) . . ?
N5 Ti1 N4 163.81(14) . . ?
N1 Si1 C2 109.99(19) . . ?
N1 Si1 C1 110.2(2) . . ?
C2 Si1 C1 107.8(2) . . ?
N1 Si1 C3 111.1(2) . . ?
C2 Si1 C3 109.3(2) . . ?
C1 Si1 C3 108.5(2) . . ?
N2 Si2 C6 110.0(2) . . ?
N2 Si2 C4 111.5(2) . . ?
C6 Si2 C4 108.8(3) . . ?
N2 Si2 C5 108.6(2) . . ?
C6 Si2 C5 109.6(2) . . ?
C4 Si2 C5 108.4(3) . . ?
N3 Si3 C8 108.8(2) . . ?
N3 Si3 C9 114.11(19) . . ?
C8 Si3 C9 108.3(3) . . ?
N3 Si3 C7 109.4(2) . . ?
C8 Si3 C7 109.4(2) . . ?
C9 Si3 C7 106.7(2) . . ?
C10 N1 Si1 112.5(3) . . ?
C10 N1 Ti1 107.4(3) . . ?
Si1 N1 Ti1 137.0(2) . . ?
C12 N2 Si2 118.8(3) . . ?
C12 N2 Ti1 113.7(3) . . ?
Si2 N2 Ti1 126.73(19) . . ?
C14 N3 Si3 111.2(3) . . ?
C14 N3 Ti1 114.3(3) . . ?
Si3 N3 Ti1 134.0(2) . . ?
C15 N4 C11 113.3(4) . . ?
C15 N4 C13 112.7(4) . . ?
C11 N4 C13 111.4(4) . . ?
C15 N4 Ti1 106.4(3) . . ?
C11 N4 Ti1 104.8(3) . . ?
C13 N4 Ti1 107.7(3) . . ?
C20 N5 C16 117.2(4) . . ?
C20 N5 Ti1 129.4(3) . . ?
C16 N5 Ti1 113.3(3) . . ?
Si1 C1 H1A 109.5 . . ?
Si1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
Si1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
Si1 C2 H2A 109.5 . . ?
Si1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
Si1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
Si1 C3 H3A 109.5 . . ?
Si1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
Si1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
Si2 C4 H4A 109.5 . . ?
Si2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
Si2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
Si2 C5 H5A 109.5 . . ?
Si2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
Si2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
Si2 C6 H6A 109.5 . . ?
Si2 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
Si2 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Si3 C7 H7A 109.5 . . ?
Si3 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
Si3 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Si3 C8 H8A 109.5 . . ?
Si3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
Si3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Si3 C9 H9A 109.5 . . ?
Si3 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
Si3 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 N1 108.0(4) . . ?
C11 C10 H10A 110.1 . . ?
N1 C10 H10A 110.1 . . ?
C11 C10 H10B 110.1 . . ?
N1 C10 H10B 110.1 . . ?
H10A C10 H10B 108.4 . . ?
N4 C11 C10 108.3(4) . . ?
N4 C11 H11A 110.0 . . ?
C10 C11 H11A 110.0 . . ?
N4 C11 H11B 110.0 . . ?
C10 C11 H11B 110.0 . . ?
H11A C11 H11B 108.4 . . ?
N2 C12 C13 106.3(4) . . ?
N2 C12 H12A 110.5 . . ?
C13 C12 H12A 110.5 . . ?
N2 C12 H12B 110.5 . . ?
C13 C12 H12B 110.5 . . ?
H12A C12 H12B 108.7 . . ?
C12 C13 N4 108.8(4) . . ?
C12 C13 H13A 109.9 . . ?
N4 C13 H13A 109.9 . . ?
C12 C13 H13B 109.9 . . ?
N4 C13 H13B 109.9 . . ?
H13A C13 H13B 108.3 . . ?
C15 C14 N3 110.8(5) . . ?
C15 C14 H14A 109.5 . . ?
N3 C14 H14A 109.5 . . ?
C15 C14 H14B 109.5 . . ?
N3 C14 H14B 109.5 . . ?
H14A C14 H14B 108.1 . . ?
C14 C15 N4 111.1(4) . . ?
C14 C15 H15A 109.4 . . ?
N4 C15 H15A 109.4 . . ?
C14 C15 H15B 109.4 . . ?
N4 C15 H15B 109.4 . . ?
H15A C15 H15B 108.0 . . ?
N5 C16 C17 123.5(4) . . ?
N5 C16 H16 118.3 . . ?
C17 C16 H16 118.3 . . ?
C16 C17 C18 119.1(5) . . ?
C16 C17 H17 120.4 . . ?
C18 C17 H17 120.4 . . ?
C17 C18 C19 118.8(4) . . ?
C17 C18 H18 120.6 . . ?
C19 C18 H18 120.6 . . ?
C20 C19 C18 118.7(4) . . ?
C20 C19 H19 120.7 . . ?
C18 C19 H19 120.7 . . ?
N5 C20 C19 122.7(4) . . ?
N5 C20 H20 118.6 . . ?
C19 C20 H20 118.6 . . ?
C21 B1 C33 113.2(3) . . ?
C21 B1 C39 113.1(3) . . ?
C33 B1 C39 105.9(3) . . ?
C21 B1 C27 102.5(3) . . ?
C33 B1 C27 110.9(3) . . ?
C39 B1 C27 111.3(3) . . ?
C26 C21 C22 115.6(4) . . ?
C26 C21 B1 123.8(3) . . ?
C22 C21 B1 120.4(3) . . ?
C23 C22 C21 121.4(4) . . ?
C23 C22 H22 119.3 . . ?
C21 C22 H22 119.3 . . ?
C22 C23 C24 122.7(4) . . ?
C22 C23 Cl1 118.9(3) . . ?
C24 C23 Cl1 118.4(3) . . ?
C23 C24 C25 116.5(4) . . ?
C23 C24 H24 121.7 . . ?
C25 C24 H24 121.7 . . ?
C24 C25 C26 122.0(4) . . ?
C24 C25 Cl2 118.9(3) . . ?
C26 C25 Cl2 119.2(3) . . ?
C25 C26 C21 121.7(4) . . ?
C25 C26 H26 119.1 . . ?
C21 C26 H26 119.1 . . ?
C32 C27 C28 116.4(4) . . ?
C32 C27 B1 121.2(3) . . ?
C28 C27 B1 122.0(3) . . ?
C29 C28 C27 121.1(3) . . ?
C29 C28 H28 119.4 . . ?
C27 C28 H28 119.4 . . ?
C28 C29 C30 122.0(4) . . ?
C28 C29 Cl3 119.3(3) . . ?
C30 C29 Cl3 118.7(3) . . ?
C31 C30 C29 116.7(4) . . ?
C31 C30 H30 121.7 . . ?
C29 C30 H30 121.7 . . ?
C30 C31 C32 122.2(4) . . ?
C30 C31 Cl4 118.4(3) . . ?
C32 C31 Cl4 119.4(3) . . ?
C31 C32 C27 121.6(4) . . ?
C31 C32 H32 119.2 . . ?
C27 C32 H32 119.2 . . ?
C38 C33 C34 115.8(3) . . ?
C38 C33 B1 121.7(3) . . ?
C34 C33 B1 122.4(3) . . ?
C35 C34 C33 121.4(4) . . ?
C35 C34 H34 119.3 . . ?
C33 C34 H34 119.3 . . ?
C36 C35 C34 122.1(4) . . ?
C36 C35 Cl5 118.5(3) . . ?
C34 C35 Cl5 119.4(3) . . ?
C35 C36 C37 116.8(4) . . ?
C35 C36 H36 121.6 . . ?
C37 C36 H36 121.6 . . ?
C36 C37 C38 122.4(4) . . ?
C36 C37 Cl6 118.1(3) . . ?
C38 C37 Cl6 119.5(3) . . ?
C37 C38 C33 121.2(4) . . ?
C37 C38 H38 119.4 . . ?
C33 C38 H38 119.4 . . ?
C44 C39 C40 117.0(4) . . ?
C44 C39 B1 120.0(3) . . ?
C40 C39 B1 122.9(3) . . ?
C41 C40 C39 120.4(4) . . ?
C41 C40 H40 119.8 . . ?
C39 C40 H40 119.8 . . ?
C42 C41 C40 122.8(4) . . ?
C42 C41 Cl7 118.8(3) . . ?
C40 C41 Cl7 118.4(3) . . ?
C41 C42 C43 116.3(3) . . ?
C41 C42 H42 121.8 . . ?
C43 C42 H42 121.8 . . ?
C42 C43 C44 122.4(4) . . ?
C42 C43 Cl8 118.6(3) . . ?
C44 C43 Cl8 119.0(3) . . ?
C43 C44 C39 121.1(4) . . ?
C43 C44 H44 119.5 . . ?
C39 C44 H44 119.5 . . ?
N8 Ti2 N6 110.04(14) . . ?
N8 Ti2 N7 117.60(14) . . ?
N6 Ti2 N7 121.20(14) . . ?
N8 Ti2 N10 103.39(14) . . ?
N6 Ti2 N10 107.84(14) . . ?
N7 Ti2 N10 92.98(14) . . ?
N8 Ti2 N9 79.21(13) . . ?
N6 Ti2 N9 80.02(13) . . ?
N7 Ti2 N9 77.24(13) . . ?
N10 Ti2 N9 169.84(12) . . ?
N6 Si4 C46 111.53(18) . . ?
N6 Si4 C45 108.80(19) . . ?
C46 Si4 C45 108.3(2) . . ?
N6 Si4 C47 109.27(19) . . ?
C46 Si4 C47 108.4(2) . . ?
C45 Si4 C47 110.5(2) . . ?
N7 Si5 C48 110.4(2) . . ?
N7 Si5 C49 109.96(18) . . ?
C48 Si5 C49 110.4(2) . . ?
N7 Si5 C50 111.00(19) . . ?
C48 Si5 C50 107.3(2) . . ?
C49 Si5 C50 107.7(2) . . ?
N8 Si6 C51 110.2(2) . . ?
N8 Si6 C53 108.2(2) . . ?
C51 Si6 C53 112.1(3) . . ?
N8 Si6 C52 110.6(2) . . ?
C51 Si6 C52 107.1(3) . . ?
C53 Si6 C52 108.6(3) . . ?
C54 N6 Si4 111.0(3) . . ?
C54 N6 Ti2 112.4(2) . . ?
Si4 N6 Ti2 136.23(19) . . ?
C56 N7 Si5 115.1(3) . . ?
C56 N7 Ti2 113.3(2) . . ?
Si5 N7 Ti2 127.33(18) . . ?
C58 N8 Si6 117.2(3) . . ?
C58 N8 Ti2 111.4(2) . . ?
Si6 N8 Ti2 128.3(2) . . ?
C57 N9 C55 111.4(3) . . ?
C57 N9 C59 112.0(3) . . ?
C55 N9 C59 112.1(3) . . ?
C57 N9 Ti2 108.6(2) . . ?
C55 N9 Ti2 105.7(2) . . ?
C59 N9 Ti2 106.6(2) . . ?
C64 N10 C60 117.3(4) . . ?
C64 N10 Ti2 124.3(3) . . ?
C60 N10 Ti2 117.8(3) . . ?
Si4 C45 H45A 109.5 . . ?
Si4 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
Si4 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
Si4 C46 H46A 109.5 . . ?
Si4 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
Si4 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
Si4 C47 H47A 109.5 . . ?
Si4 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
Si4 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
Si5 C48 H48A 109.5 . . ?
Si5 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
Si5 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
Si5 C49 H49A 109.5 . . ?
Si5 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
Si5 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
Si5 C50 H50A 109.5 . . ?
Si5 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
Si5 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
Si6 C51 H51A 109.5 . . ?
Si6 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
Si6 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
Si6 C52 H52A 109.5 . . ?
Si6 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
Si6 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
Si6 C53 H53A 109.5 . . ?
Si6 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
Si6 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
N6 C54 C55 107.4(3) . . ?
N6 C54 H54A 110.2 . . ?
C55 C54 H54A 110.2 . . ?
N6 C54 H54B 110.2 . . ?
C55 C54 H54B 110.2 . . ?
H54A C54 H54B 108.5 . . ?
N9 C55 C54 107.3(3) . . ?
N9 C55 H55A 110.3 . . ?
C54 C55 H55A 110.3 . . ?
N9 C55 H55B 110.3 . . ?
C54 C55 H55B 110.3 . . ?
H55A C55 H55B 108.5 . . ?
N7 C56 C57 106.2(3) . . ?
N7 C56 H56A 110.5 . . ?
C57 C56 H56A 110.5 . . ?
N7 C56 H56B 110.5 . . ?
C57 C56 H56B 110.5 . . ?
H56A C56 H56B 108.7 . . ?
N9 C57 C56 106.4(3) . . ?
N9 C57 H57A 110.5 . . ?
C56 C57 H57A 110.5 . . ?
N9 C57 H57B 110.5 . . ?
C56 C57 H57B 110.5 . . ?
H57A C57 H57B 108.6 . . ?
N8 C58 C59 106.8(3) . . ?
N8 C58 H58A 110.4 . . ?
C59 C58 H58A 110.4 . . ?
N8 C58 H58B 110.4 . . ?
C59 C58 H58B 110.4 . . ?
H58A C58 H58B 108.6 . . ?
N9 C59 C58 106.7(3) . . ?
N9 C59 H59A 110.4 . . ?
C58 C59 H59A 110.4 . . ?
N9 C59 H59B 110.4 . . ?
C58 C59 H59B 110.4 . . ?
H59A C59 H59B 108.6 . . ?
N10 C60 C61 122.1(5) . . ?
N10 C60 H60 118.9 . . ?
C61 C60 H60 118.9 . . ?
C62 C61 C60 118.8(6) . . ?
C62 C61 H61 120.6 . . ?
C60 C61 H61 120.6 . . ?
C63 C62 C61 119.9(6) . . ?
C63 C62 H62 120.1 . . ?
C61 C62 H62 120.1 . . ?
C62 C63 C64 118.5(6) . . ?
C62 C63 H63 120.8 . . ?
C64 C63 H63 120.8 . . ?
N10 C64 C63 123.4(6) . . ?
N10 C64 H64 118.3 . . ?
C63 C64 H64 118.3 . . ?
C65 B2 C77 113.0(3) . . ?
C65 B2 C83 102.8(3) . . ?
C77 B2 C83 111.1(3) . . ?
C65 B2 C71 113.3(3) . . ?
C77 B2 C71 104.8(3) . . ?
C83 B2 C71 112.2(3) . . ?
C70 C65 C66 116.3(4) . . ?
C70 C65 B2 120.4(3) . . ?
C66 C65 B2 122.8(4) . . ?
C67 C66 C65 121.1(4) . . ?
C67 C66 H66 119.4 . . ?
C65 C66 H66 119.4 . . ?
C68 C67 C66 122.3(4) . . ?
C68 C67 Cl9 118.7(3) . . ?
C66 C67 Cl9 119.0(3) . . ?
C67 C68 C69 116.9(4) . . ?
C67 C68 H68 121.5 . . ?
C69 C68 H68 121.5 . . ?
C68 C69 C70 122.3(4) . . ?
C68 C69 Cl10 118.9(3) . . ?
C70 C69 Cl10 118.7(3) . . ?
C69 C70 C65 120.9(4) . . ?
C69 C70 H70 119.5 . . ?
C65 C70 H70 119.5 . . ?
C76 C71 C72 115.6(4) . . ?
C76 C71 B2 123.0(3) . . ?
C72 C71 B2 121.0(3) . . ?
C73 C72 C71 121.5(4) . . ?
C73 C72 H72 119.3 . . ?
C71 C72 H72 119.3 . . ?
C72 C73 C74 122.6(4) . . ?
C72 C73 Cl11 118.9(3) . . ?
C74 C73 Cl11 118.5(3) . . ?
C75 C74 C73 116.4(4) . . ?
C75 C74 H74 121.8 . . ?
C73 C74 H74 121.8 . . ?
C74 C75 C76 122.3(4) . . ?
C74 C75 Cl12 118.0(3) . . ?
C76 C75 Cl12 119.6(3) . . ?
C75 C76 C71 121.6(4) . . ?
C75 C76 H76 119.2 . . ?
C71 C76 H76 119.2 . . ?
C78 C77 C82 116.0(3) . . ?
C78 C77 B2 120.5(3) . . ?
C82 C77 B2 123.4(3) . . ?
C79 C78 C77 121.5(3) . . ?
C79 C78 H78 119.3 . . ?
C77 C78 H78 119.3 . . ?
C78 C79 C80 122.1(4) . . ?
C78 C79 Cl13 119.3(3) . . ?
C80 C79 Cl13 118.6(3) . . ?
C81 C80 C79 116.8(4) . . ?
C81 C80 H80 121.6 . . ?
C79 C80 H80 121.6 . . ?
C80 C81 C82 122.4(3) . . ?
C80 C81 Cl14 118.2(3) . . ?
C82 C81 Cl14 119.3(3) . . ?
C81 C82 C77 121.2(3) . . ?
C81 C82 H82 119.4 . . ?
C77 C82 H82 119.4 . . ?
C84 C83 C88 116.6(3) . . ?
C84 C83 B2 121.7(3) . . ?
C88 C83 B2 121.2(3) . . ?
C85 C84 C83 121.2(4) . . ?
C85 C84 H84 119.4 . . ?
C83 C84 H84 119.4 . . ?
C86 C85 C84 122.0(4) . . ?
C86 C85 Cl15 119.2(3) . . ?
C84 C85 Cl15 118.8(3) . . ?
C85 C86 C87 117.0(4) . . ?
C85 C86 H86 121.5 . . ?
C87 C86 H86 121.5 . . ?
C88 C87 C86 122.2(4) . . ?
C88 C87 Cl16 119.3(3) . . ?
C86 C87 Cl16 118.5(3) . . ?
C87 C88 C83 120.9(4) . . ?
C87 C88 H88 119.6 . . ?
C83 C88 H88 119.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 Si1 N1 C10 -177.1(3) . . . . ?
C1 Si1 N1 C10 -58.4(4) . . . . ?
C3 Si1 N1 C10 61.8(4) . . . . ?
C2 Si1 N1 Ti1 26.4(4) . . . . ?
C1 Si1 N1 Ti1 145.1(3) . . . . ?
C3 Si1 N1 Ti1 -94.7(3) . . . . ?
C6 Si2 N2 C12 158.2(3) . . . . ?
C4 Si2 N2 C12 -81.0(4) . . . . ?
C5 Si2 N2 C12 38.3(4) . . . . ?
C6 Si2 N2 Ti1 -10.8(3) . . . . ?
C4 Si2 N2 Ti1 110.0(3) . . . . ?
C5 Si2 N2 Ti1 -130.7(3) . . . . ?
C8 Si3 N3 C14 -73.1(5) . . . . ?
C9 Si3 N3 C14 165.8(4) . . . . ?
C7 Si3 N3 C14 46.3(5) . . . . ?
C8 Si3 N3 Ti1 98.0(4) . . . . ?
C9 Si3 N3 Ti1 -23.1(4) . . . . ?
C7 Si3 N3 Ti1 -142.6(3) . . . . ?
Si1 N1 C10 C11 -104.4(4) . . . . ?
Ti1 N1 C10 C11 59.1(4) . . . . ?
C15 N4 C11 C10 140.2(4) . . . . ?
C13 N4 C11 C10 -91.5(4) . . . . ?
Ti1 N4 C11 C10 24.6(4) . . . . ?
N1 C10 C11 N4 -54.2(5) . . . . ?
Si2 N2 C12 C13 -113.0(4) . . . . ?
Ti1 N2 C12 C13 57.4(4) . . . . ?
N2 C12 C13 N4 -46.6(5) . . . . ?
C15 N4 C13 C12 -96.9(5) . . . . ?
C11 N4 C13 C12 134.5(4) . . . . ?
Ti1 N4 C13 C12 20.2(4) . . . . ?
Si3 N3 C14 C15 131.4(5) . . . . ?
Ti1 N3 C14 C15 -41.6(8) . . . . ?
N3 C14 C15 N4 45.3(8) . . . . ?
C11 N4 C15 C14 -143.1(5) . . . . ?
C13 N4 C15 C14 89.3(6) . . . . ?
Ti1 N4 C15 C14 -28.5(6) . . . . ?
C20 N5 C16 C17 0.8(6) . . . . ?
Ti1 N5 C16 C17 -177.3(4) . . . . ?
N5 C16 C17 C18 -0.6(8) . . . . ?
C16 C17 C18 C19 0.7(8) . . . . ?
C17 C18 C19 C20 -1.1(8) . . . . ?
C16 N5 C20 C19 -1.1(6) . . . . ?
Ti1 N5 C20 C19 176.6(3) . . . . ?
C18 C19 C20 N5 1.3(7) . . . . ?
C33 B1 C21 C26 -22.9(5) . . . . ?
C39 B1 C21 C26 -143.5(4) . . . . ?
C27 B1 C21 C26 96.6(4) . . . . ?
C33 B1 C21 C22 163.0(3) . . . . ?
C39 B1 C21 C22 42.5(5) . . . . ?
C27 B1 C21 C22 -77.5(4) . . . . ?
C26 C21 C22 C23 2.1(6) . . . . ?
B1 C21 C22 C23 176.6(4) . . . . ?
C21 C22 C23 C24 0.4(7) . . . . ?
C21 C22 C23 Cl1 -179.8(3) . . . . ?
C22 C23 C24 C25 -2.0(6) . . . . ?
Cl1 C23 C24 C25 178.1(3) . . . . ?
C23 C24 C25 C26 1.2(6) . . . . ?
C23 C24 C25 Cl2 -179.5(3) . . . . ?
C24 C25 C26 C21 1.3(6) . . . . ?
Cl2 C25 C26 C21 -178.0(3) . . . . ?
C22 C21 C26 C25 -2.9(6) . . . . ?
B1 C21 C26 C25 -177.2(4) . . . . ?
C21 B1 C27 C32 -79.3(4) . . . . ?
C33 B1 C27 C32 41.8(5) . . . . ?
C39 B1 C27 C32 159.4(3) . . . . ?
C21 B1 C27 C28 93.6(4) . . . . ?
C33 B1 C27 C28 -145.3(4) . . . . ?
C39 B1 C27 C28 -27.7(5) . . . . ?
C32 C27 C28 C29 -0.1(5) . . . . ?
B1 C27 C28 C29 -173.3(4) . . . . ?
C27 C28 C29 C30 0.2(6) . . . . ?
C27 C28 C29 Cl3 -178.3(3) . . . . ?
C28 C29 C30 C31 -0.5(6) . . . . ?
Cl3 C29 C30 C31 178.0(3) . . . . ?
C29 C30 C31 C32 0.7(6) . . . . ?
C29 C30 C31 Cl4 -179.3(3) . . . . ?
C30 C31 C32 C27 -0.7(6) . . . . ?
Cl4 C31 C32 C27 179.4(3) . . . . ?
C28 C27 C32 C31 0.3(6) . . . . ?
B1 C27 C32 C31 173.6(4) . . . . ?
C21 B1 C33 C38 148.4(4) . . . . ?
C39 B1 C33 C38 -87.0(4) . . . . ?
C27 B1 C33 C38 33.8(5) . . . . ?
C21 B1 C33 C34 -35.1(5) . . . . ?
C39 B1 C33 C34 89.5(4) . . . . ?
C27 B1 C33 C34 -149.7(3) . . . . ?
C38 C33 C34 C35 -2.7(5) . . . . ?
B1 C33 C34 C35 -179.4(4) . . . . ?
C33 C34 C35 C36 1.8(6) . . . . ?
C33 C34 C35 Cl5 -177.5(3) . . . . ?
C34 C35 C36 C37 1.0(6) . . . . ?
Cl5 C35 C36 C37 -179.7(3) . . . . ?
C35 C36 C37 C38 -2.7(6) . . . . ?
C35 C36 C37 Cl6 177.1(3) . . . . ?
C36 C37 C38 C33 1.8(6) . . . . ?
Cl6 C37 C38 C33 -178.1(3) . . . . ?
C34 C33 C38 C37 1.0(6) . . . . ?
B1 C33 C38 C37 177.7(4) . . . . ?
C21 B1 C39 C44 -160.8(3) . . . . ?
C33 B1 C39 C44 74.6(4) . . . . ?
C27 B1 C39 C44 -45.9(5) . . . . ?
C21 B1 C39 C40 22.4(5) . . . . ?
C33 B1 C39 C40 -102.2(4) . . . . ?
C27 B1 C39 C40 137.2(4) . . . . ?
C44 C39 C40 C41 1.0(5) . . . . ?
B1 C39 C40 C41 178.0(4) . . . . ?
C39 C40 C41 C42 -0.2(6) . . . . ?
C39 C40 C41 Cl7 -179.9(3) . . . . ?
C40 C41 C42 C43 -0.3(6) . . . . ?
Cl7 C41 C42 C43 179.5(3) . . . . ?
C41 C42 C43 C44 -0.3(6) . . . . ?
C41 C42 C43 Cl8 179.6(3) . . . . ?
C42 C43 C44 C39 1.2(6) . . . . ?
Cl8 C43 C44 C39 -178.7(3) . . . . ?
C40 C39 C44 C43 -1.5(5) . . . . ?
B1 C39 C44 C43 -178.6(3) . . . . ?
C46 Si4 N6 C54 175.6(3) . . . . ?
C45 Si4 N6 C54 56.2(3) . . . . ?
C47 Si4 N6 C54 -64.5(3) . . . . ?
C46 Si4 N6 Ti2 2.8(3) . . . . ?
C45 Si4 N6 Ti2 -116.6(3) . . . . ?
C47 Si4 N6 Ti2 122.7(3) . . . . ?
C48 Si5 N7 C56 -78.9(3) . . . . ?
C49 Si5 N7 C56 159.1(3) . . . . ?
C50 Si5 N7 C56 40.0(3) . . . . ?
C48 Si5 N7 Ti2 126.1(3) . . . . ?
C49 Si5 N7 Ti2 4.0(3) . . . . ?
C50 Si5 N7 Ti2 -115.1(3) . . . . ?
C51 Si6 N8 C58 156.6(3) . . . . ?
C53 Si6 N8 C58 -80.5(4) . . . . ?
C52 Si6 N8 C58 38.3(4) . . . . ?
C51 Si6 N8 Ti2 -1.5(3) . . . . ?
C53 Si6 N8 Ti2 121.4(3) . . . . ?
C52 Si6 N8 Ti2 -119.8(3) . . . . ?
N6 Ti2 N8 C58 -109.1(3) . . . . ?
N7 Ti2 N8 C58 35.3(3) . . . . ?
N10 Ti2 N8 C58 136.0(3) . . . . ?
N9 Ti2 N8 C58 -34.0(3) . . . . ?
N6 Ti2 N8 Si6 50.1(3) . . . . ?
N7 Ti2 N8 Si6 -165.6(2) . . . . ?
N10 Ti2 N8 Si6 -64.9(3) . . . . ?
N9 Ti2 N8 Si6 125.1(2) . . . . ?
Si4 N6 C54 C55 -120.0(3) . . . . ?
Ti2 N6 C54 C55 54.6(4) . . . . ?
C57 N9 C55 C54 148.3(3) . . . . ?
C59 N9 C55 C54 -85.3(4) . . . . ?
Ti2 N9 C55 C54 30.5(3) . . . . ?
N6 C54 C55 N9 -54.1(4) . . . . ?
Si5 N7 C56 C57 -99.7(3) . . . . ?
Ti2 N7 C56 C57 58.9(4) . . . . ?
C55 N9 C57 C56 -91.2(4) . . . . ?
C59 N9 C57 C56 142.4(3) . . . . ?
Ti2 N9 C57 C56 24.9(4) . . . . ?
N7 C56 C57 N9 -51.1(4) . . . . ?
Si6 N8 C58 C59 -101.9(3) . . . . ?
Ti2 N8 C58 C59 59.8(3) . . . . ?
C57 N9 C59 C58 -94.0(4) . . . . ?
C55 N9 C59 C58 139.9(3) . . . . ?
Ti2 N9 C59 C58 24.6(4) . . . . ?
N8 C58 C59 N9 -52.3(4) . . . . ?
C64 N10 C60 C61 1.7(6) . . . . ?
Ti2 N10 C60 C61 173.1(4) . . . . ?
N10 C60 C61 C62 -0.9(8) . . . . ?
C60 C61 C62 C63 -0.9(9) . . . . ?
C61 C62 C63 C64 1.7(9) . . . . ?
C60 N10 C64 C63 -0.9(7) . . . . ?
Ti2 N10 C64 C63 -171.7(4) . . . . ?
C62 C63 C64 N10 -0.8(8) . . . . ?
C77 B2 C65 C70 41.5(5) . . . . ?
C83 B2 C65 C70 -78.3(4) . . . . ?
C71 B2 C65 C70 160.4(3) . . . . ?
C77 B2 C65 C66 -146.9(4) . . . . ?
C83 B2 C65 C66 93.3(4) . . . . ?
C71 B2 C65 C66 -28.0(5) . . . . ?
C70 C65 C66 C67 -1.7(6) . . . . ?
B2 C65 C66 C67 -173.5(4) . . . . ?
C65 C66 C67 C68 0.1(6) . . . . ?
C65 C66 C67 Cl9 179.4(3) . . . . ?
C66 C67 C68 C69 1.8(6) . . . . ?
Cl9 C67 C68 C69 -177.6(3) . . . . ?
C67 C68 C69 C70 -2.0(6) . . . . ?
C67 C68 C69 Cl10 176.8(3) . . . . ?
C68 C69 C70 C65 0.4(6) . . . . ?
Cl10 C69 C70 C65 -178.4(3) . . . . ?
C66 C65 C70 C69 1.5(5) . . . . ?
B2 C65 C70 C69 173.5(3) . . . . ?
C65 B2 C71 C76 146.7(4) . . . . ?
C77 B2 C71 C76 -89.7(4) . . . . ?
C83 B2 C71 C76 30.9(5) . . . . ?
C65 B2 C71 C72 -40.1(5) . . . . ?
C77 B2 C71 C72 83.4(4) . . . . ?
C83 B2 C71 C72 -155.9(3) . . . . ?
C76 C71 C72 C73 -2.3(6) . . . . ?
B2 C71 C72 C73 -176.0(4) . . . . ?
C71 C72 C73 C74 0.4(7) . . . . ?
C71 C72 C73 Cl11 -179.0(3) . . . . ?
C72 C73 C74 C75 1.4(6) . . . . ?
Cl11 C73 C74 C75 -179.2(3) . . . . ?
C73 C74 C75 C76 -1.3(6) . . . . ?
C73 C74 C75 Cl12 176.3(3) . . . . ?
C74 C75 C76 C71 -0.7(6) . . . . ?
Cl12 C75 C76 C71 -178.3(3) . . . . ?
C72 C71 C76 C75 2.5(5) . . . . ?
B2 C71 C76 C75 176.0(4) . . . . ?
C65 B2 C77 C78 -156.7(4) . . . . ?
C83 B2 C77 C78 -41.7(5) . . . . ?
C71 B2 C77 C78 79.6(4) . . . . ?
C65 B2 C77 C82 27.9(5) . . . . ?
C83 B2 C77 C82 142.8(4) . . . . ?
C71 B2 C77 C82 -95.9(4) . . . . ?
C82 C77 C78 C79 -1.0(6) . . . . ?
B2 C77 C78 C79 -176.8(4) . . . . ?
C77 C78 C79 C80 -0.1(6) . . . . ?
C77 C78 C79 Cl13 -179.6(3) . . . . ?
C78 C79 C80 C81 0.9(6) . . . . ?
Cl13 C79 C80 C81 -179.6(3) . . . . ?
C79 C80 C81 C82 -0.5(6) . . . . ?
C79 C80 C81 Cl14 -179.9(3) . . . . ?
C80 C81 C82 C77 -0.6(6) . . . . ?
Cl14 C81 C82 C77 178.7(3) . . . . ?
C78 C77 C82 C81 1.3(6) . . . . ?
B2 C77 C82 C81 177.0(4) . . . . ?
C65 B2 C83 C84 -86.2(4) . . . . ?
C77 B2 C83 C84 152.7(4) . . . . ?
C71 B2 C83 C84 35.8(5) . . . . ?
C65 B2 C83 C88 85.8(4) . . . . ?
C77 B2 C83 C88 -35.3(5) . . . . ?
C71 B2 C83 C88 -152.2(3) . . . . ?
C88 C83 C84 C85 0.8(6) . . . . ?
B2 C83 C84 C85 173.1(4) . . . . ?
C83 C84 C85 C86 -0.8(6) . . . . ?
C83 C84 C85 Cl15 179.9(3) . . . . ?
C84 C85 C86 C87 -0.7(6) . . . . ?
Cl15 C85 C86 C87 178.6(3) . . . . ?
C85 C86 C87 C88 2.3(6) . . . . ?
C85 C86 C87 Cl16 -177.1(3) . . . . ?
C86 C87 C88 C83 -2.3(6) . . . . ?
Cl16 C87 C88 C83 177.1(3) . . . . ?
C84 C83 C88 C87 0.7(6) . . . . ?
B2 C83 C88 C87 -171.6(4) . . . . ?

_refine_diff_density_max         1.200
_refine_diff_density_min         -0.957
_refine_diff_density_rms         0.095

_shelxl_version_number           2013-4

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: 1,2-dichlorobenzene, n-pentane'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_6
_database_code_depnum_ccdc_archive 'CCDC 1586683'
_audit_update_record             
;
2017-11-20 deposited with the CCDC.
2018-01-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H12 B Cl8, C19 H49 N4 O Si3 Ti'
_chemical_formula_sum            'C43 H61 B Cl8 N4 O Si3 Ti'
_chemical_formula_weight         1076.53

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2776 0.4457 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x+1/2, y, z+1/2'
'x+1/2, -y, z'

_cell_length_a                   24.6983(14)
_cell_length_b                   17.2605(10)
_cell_length_c                   24.7312(14)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     10543.0(10)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    7854
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      21.26


_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.356
_exptl_crystal_F_000             4480
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    0.673
_shelx_estimated_absorpt_T_min   0.839
_shelx_estimated_absorpt_T_max   0.942
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6689
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   'Bruker Sadabs'


_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         microsource
_diffrn_radiation_monochromator  'multilayer optics'
_diffrn_measurement_device_type  'Bruker APEX-I CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            158987
_diffrn_reflns_av_unetI/netI     0.1676
_diffrn_reflns_av_R_equivalents  0.1287
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         1.180
_diffrn_reflns_theta_max         30.509
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             31318
_reflns_number_gt                17922
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.927
_reflns_Friedel_fraction_max     0.956
_reflns_Friedel_fraction_full    1.000

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SIR-92 (Altomare 1992)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     'w=1/[σ²(Fo²)] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 6546 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.087(18)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         31318
_refine_ls_number_parameters     1143
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0818
_refine_ls_R_factor_gt           0.0401
_refine_ls_wR_factor_ref         0.0731
_refine_ls_wR_factor_gt          0.0661
_refine_ls_goodness_of_fit_ref   0.675
_refine_ls_restrained_S_all      0.675
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ti1 Ti 0.02407(3) 0.49300(4) 0.66525(3) 0.01673(17) Uani 1 1 d . . . . .
Si1 Si -0.07598(5) 0.51103(7) 0.75320(5) 0.0204(3) Uani 1 1 d . . . . .
Si2 Si 0.13901(5) 0.59691(7) 0.69613(5) 0.0229(3) Uani 1 1 d . . . . .
Si3 Si 0.02633(6) 0.39804(9) 0.54720(5) 0.0351(4) Uani 1 1 d . . . . .
O1 O -0.01529(11) 0.57485(16) 0.61689(11) 0.0230(7) Uani 1 1 d . . . . .
N1 N -0.03875(13) 0.45901(19) 0.70435(13) 0.0169(8) Uani 1 1 d . . . . .
N2 N 0.07971(13) 0.54151(18) 0.70680(13) 0.0160(8) Uani 1 1 d . . . . .
N3 N 0.05347(14) 0.43099(19) 0.60908(14) 0.0244(9) Uani 1 1 d . . . . .
N4 N 0.05611(14) 0.38720(19) 0.71311(14) 0.0203(8) Uani 1 1 d . . . . .
C1 C -0.04146(17) 0.3747(2) 0.70777(18) 0.0255(11) Uani 1 1 d . . . . .
H1A H -0.0415 0.3516 0.6711 0.031 Uiso 1 1 calc R U . . .
H1B H -0.0749 0.3584 0.7268 0.031 Uiso 1 1 calc R U . . .
C2 C 0.00841(16) 0.3486(2) 0.73909(19) 0.0274(11) Uani 1 1 d . . . . .
H2A H 0.0055 0.3642 0.7775 0.033 Uiso 1 1 calc R U . . .
H2B H 0.0122 0.2916 0.7373 0.033 Uiso 1 1 calc R U . . .
C3 C 0.09461(17) 0.4202(2) 0.75343(17) 0.0234(10) Uani 1 1 d . . . . .
H3A H 0.1322 0.4156 0.7400 0.028 Uiso 1 1 calc R U . . .
H3B H 0.0918 0.3917 0.7881 0.028 Uiso 1 1 calc R U . . .
C4 C 0.08023(17) 0.5042(2) 0.76171(16) 0.0208(10) Uani 1 1 d . . . . .
H4A H 0.0442 0.5088 0.7790 0.025 Uiso 1 1 calc R U . . .
H4B H 0.1073 0.5296 0.7853 0.025 Uiso 1 1 calc R U . . .
C5 C 0.10210(18) 0.3872(3) 0.6272(2) 0.0344(12) Uani 1 1 d . . . . .
H5A H 0.1307 0.4233 0.6395 0.041 Uiso 1 1 calc R U . . .
H5B H 0.1167 0.3555 0.5972 0.041 Uiso 1 1 calc R U . . .
C6 C 0.08399(18) 0.3351(2) 0.6739(2) 0.0312(12) Uani 1 1 d . . . . .
H6A H 0.0589 0.2945 0.6607 0.037 Uiso 1 1 calc R U . . .
H6B H 0.1156 0.3098 0.6910 0.037 Uiso 1 1 calc R U . . .
C7 C -0.07190(18) 0.4636(3) 0.82089(17) 0.0318(12) Uani 1 1 d . . . . .
H7A H -0.0868 0.4110 0.8186 0.048 Uiso 1 1 calc R U . . .
H7B H -0.0928 0.4938 0.8472 0.048 Uiso 1 1 calc R U . . .
H7C H -0.0340 0.4610 0.8325 0.048 Uiso 1 1 calc R U . . .
C8 C -0.04677(18) 0.6096(2) 0.75827(19) 0.0330(12) Uani 1 1 d . . . . .
H8A H -0.0122 0.6072 0.7777 0.049 Uiso 1 1 calc R U . . .
H8B H -0.0719 0.6434 0.7779 0.049 Uiso 1 1 calc R U . . .
H8C H -0.0407 0.6304 0.7219 0.049 Uiso 1 1 calc R U . . .
C9 C -0.14928(17) 0.5139(3) 0.73551(19) 0.0328(12) Uani 1 1 d . . . . .
H9A H -0.1549 0.5501 0.7055 0.049 Uiso 1 1 calc R U . . .
H9B H -0.1702 0.5311 0.7670 0.049 Uiso 1 1 calc R U . . .
H9C H -0.1613 0.4620 0.7248 0.049 Uiso 1 1 calc R U . . .
C10 C 0.15162(17) 0.6171(3) 0.62353(18) 0.0309(12) Uani 1 1 d . . . . .
H10A H 0.1422 0.5714 0.6020 0.046 Uiso 1 1 calc R U . . .
H10B H 0.1900 0.6296 0.6182 0.046 Uiso 1 1 calc R U . . .
H10C H 0.1293 0.6611 0.6120 0.046 Uiso 1 1 calc R U . . .
C11 C 0.19975(17) 0.5407(3) 0.72019(18) 0.0324(12) Uani 1 1 d . . . . .
H11A H 0.1943 0.5249 0.7579 0.049 Uiso 1 1 calc R U . . .
H11B H 0.2321 0.5734 0.7177 0.049 Uiso 1 1 calc R U . . .
H11C H 0.2045 0.4946 0.6976 0.049 Uiso 1 1 calc R U . . .
C12 C 0.13401(19) 0.6873(3) 0.73639(19) 0.0382(13) Uani 1 1 d . . . . .
H12A H 0.1042 0.7191 0.7225 0.057 Uiso 1 1 calc R U . . .
H12B H 0.1680 0.7163 0.7336 0.057 Uiso 1 1 calc R U . . .
H12C H 0.1271 0.6744 0.7744 0.057 Uiso 1 1 calc R U . . .
C13 C 0.0625(2) 0.4488(3) 0.49205(19) 0.0555(17) Uani 1 1 d . . . . .
H13A H 0.0484 0.5016 0.4885 0.083 Uiso 1 1 calc R U . . .
H13B H 0.0571 0.4208 0.4580 0.083 Uiso 1 1 calc R U . . .
H13C H 0.1013 0.4509 0.5004 0.083 Uiso 1 1 calc R U . . .
C14A C -0.0451(5) 0.3900(12) 0.5483(6) 0.037(5) Uiso 0.372(17) 1 d . . P A 1
H14A H -0.0560 0.3560 0.5781 0.056 Uiso 0.372(17) 1 calc R U P A 1
H14B H -0.0577 0.3681 0.5139 0.056 Uiso 0.372(17) 1 calc R U P A 1
H14C H -0.0611 0.4414 0.5535 0.056 Uiso 0.372(17) 1 calc R U P A 1
C15A C 0.0530(9) 0.2955(9) 0.5331(7) 0.059(6) Uiso 0.372(17) 1 d . . P A 1
H15A H 0.0924 0.2972 0.5286 0.089 Uiso 0.372(17) 1 calc R U P A 1
H15B H 0.0363 0.2755 0.5000 0.089 Uiso 0.372(17) 1 calc R U P A 1
H15C H 0.0438 0.2615 0.5635 0.089 Uiso 0.372(17) 1 calc R U P A 1
C14B C -0.0483(3) 0.4329(6) 0.5418(3) 0.027(2) Uiso 0.628(17) 1 d . . P A 2
H14D H -0.0666 0.4247 0.5765 0.041 Uiso 0.628(17) 1 calc R U P A 2
H14E H -0.0669 0.4034 0.5135 0.041 Uiso 0.628(17) 1 calc R U P A 2
H14F H -0.0490 0.4882 0.5327 0.041 Uiso 0.628(17) 1 calc R U P A 2
C15B C 0.0228(5) 0.2916(5) 0.5443(4) 0.053(3) Uiso 0.628(17) 1 d . . P A 2
H15D H 0.0593 0.2699 0.5482 0.080 Uiso 0.628(17) 1 calc R U P A 2
H15E H 0.0075 0.2756 0.5094 0.080 Uiso 0.628(17) 1 calc R U P A 2
H15F H -0.0003 0.2725 0.5736 0.080 Uiso 0.628(17) 1 calc R U P A 2
C16 C 0.01814(18) 0.6274(2) 0.58538(18) 0.0256(11) Uiso 1 1 d . . . . .
H16A H 0.0030 0.6314 0.5484 0.031 Uiso 1 1 calc R U . . .
H16B H 0.0551 0.6055 0.5824 0.031 Uiso 1 1 calc R U . . .
C17 C 0.02174(19) 0.7077(2) 0.6097(2) 0.0416(14) Uani 1 1 d . . . . .
H17A H -0.0143 0.7314 0.6101 0.062 Uiso 1 1 calc R U . . .
H17B H 0.0463 0.7396 0.5879 0.062 Uiso 1 1 calc R U . . .
H17C H 0.0356 0.7040 0.6467 0.062 Uiso 1 1 calc R U . . .
C18 C -0.07331(17) 0.5972(3) 0.6179(2) 0.0481(16) Uani 1 1 d . . . . .
H18A H -0.0781 0.6400 0.6442 0.058 Uiso 1 1 calc R U . . .
H18B H -0.0948 0.5526 0.6310 0.058 Uiso 1 1 calc R U . . .
C19 C -0.0956(2) 0.6226(4) 0.5639(2) 0.084(3) Uani 1 1 d . . . . .
H19A H -0.0767 0.6694 0.5519 0.126 Uiso 1 1 calc R U . . .
H19B H -0.1344 0.6337 0.5675 0.126 Uiso 1 1 calc R U . . .
H19C H -0.0903 0.5812 0.5373 0.126 Uiso 1 1 calc R U . . .
Cl1 Cl 0.29871(5) 0.83909(7) 0.14565(5) 0.0356(3) Uani 1 1 d . . . . .
Cl2 Cl 0.29969(5) 1.15000(7) 0.15466(5) 0.0388(3) Uani 1 1 d . . . . .
Cl3 Cl 0.49260(5) 0.82604(6) -0.05040(4) 0.0282(3) Uani 1 1 d . . . . .
Cl4 Cl 0.47833(5) 1.13621(7) -0.06496(4) 0.0295(3) Uani 1 1 d . . . . .
Cl5 Cl 0.51124(5) 1.15643(7) 0.31046(4) 0.0286(3) Uani 1 1 d . . . . .
Cl6 Cl 0.63906(4) 1.21939(6) 0.14029(5) 0.0301(3) Uani 1 1 d . . . . .
Cl7 Cl 0.65445(4) 0.80074(7) 0.14716(5) 0.0389(3) Uani 1 1 d . . . . .
Cl8 Cl 0.49713(5) 0.80428(7) 0.29779(4) 0.0325(3) Uani 1 1 d . . . . .
B1 B 0.48581(19) 0.9955(3) 0.12973(18) 0.0168(11) Uani 1 1 d . . . . .
C20 C 0.42006(15) 0.9949(2) 0.14009(15) 0.0135(8) Uani 1 1 d . . . . .
C21 C 0.39018(16) 0.9261(2) 0.14076(16) 0.0197(10) Uani 1 1 d . . . . .
H21 H 0.4087 0.8781 0.1381 0.024 Uiso 1 1 calc R U . . .
C22 C 0.33412(17) 0.9262(2) 0.14516(16) 0.0204(10) Uani 1 1 d . . . . .
C23 C 0.30555(16) 0.9946(2) 0.14880(16) 0.0212(10) Uani 1 1 d . . . . .
H23 H 0.2672 0.9947 0.1516 0.025 Uiso 1 1 calc R U . . .
C24 C 0.33457(17) 1.0630(2) 0.14826(17) 0.0209(10) Uani 1 1 d . . . . .
C25 C 0.39077(16) 1.0634(2) 0.14391(16) 0.0178(9) Uani 1 1 d . . . . .
H25 H 0.4095 1.1115 0.1435 0.021 Uiso 1 1 calc R U . . .
C26 C 0.49114(15) 0.9928(2) 0.06322(16) 0.0151(9) Uani 1 1 d . . . . .
C27 C 0.49320(15) 0.9221(2) 0.03627(16) 0.0164(9) Uani 1 1 d . . . . .
H27 H 0.4970 0.8760 0.0569 0.020 Uiso 1 1 calc R U . . .
C28 C 0.48994(16) 0.9167(2) -0.01925(17) 0.0191(10) Uani 1 1 d . . . . .
C29 C 0.48457(15) 0.9823(2) -0.05158(16) 0.0193(10) Uani 1 1 d . . . . .
H29 H 0.4815 0.9788 -0.0898 0.023 Uiso 1 1 calc R U . . .
C30 C 0.48388(16) 1.0529(2) -0.02522(16) 0.0181(9) Uani 1 1 d . . . . .
C31 C 0.48635(16) 1.0585(2) 0.03070(17) 0.0194(10) Uani 1 1 d . . . . .
H31 H 0.4847 1.1081 0.0472 0.023 Uiso 1 1 calc R U . . .
C32 C 0.51458(15) 1.0701(2) 0.15862(16) 0.0163(9) Uani 1 1 d . . . . .
C33 C 0.50079(16) 1.0866(2) 0.21231(16) 0.0172(9) Uani 1 1 d . . . . .
H33 H 0.4712 1.0601 0.2284 0.021 Uiso 1 1 calc R U . . .
C34 C 0.52896(16) 1.1405(2) 0.24258(16) 0.0174(9) Uani 1 1 d . . . . .
C35 C 0.57183(16) 1.1821(2) 0.22125(16) 0.0178(9) Uani 1 1 d . . . . .
H35 H 0.5912 1.2191 0.2422 0.021 Uiso 1 1 calc R U . . .
C36 C 0.58504(15) 1.1672(2) 0.16824(17) 0.0166(9) Uani 1 1 d . . . . .
C37 C 0.55785(16) 1.1126(2) 0.13747(16) 0.0168(9) Uani 1 1 d . . . . .
H37 H 0.5689 1.1038 0.1012 0.020 Uiso 1 1 calc R U . . .
C38 C 0.51570(15) 0.9230(2) 0.15946(16) 0.0158(9) Uani 1 1 d . . . . .
C39 C 0.56602(16) 0.8935(2) 0.14149(17) 0.0180(9) Uani 1 1 d . . . . .
H39 H 0.5815 0.9122 0.1088 0.022 Uiso 1 1 calc R U . . .
C40 C 0.59277(16) 0.8376(2) 0.17108(18) 0.0216(10) Uani 1 1 d . . . . .
C41 C 0.57295(17) 0.8088(2) 0.21908(18) 0.0220(10) Uani 1 1 d . . . . .
H41 H 0.5919 0.7702 0.2389 0.026 Uiso 1 1 calc R U . . .
C42 C 0.52443(17) 0.8385(2) 0.23720(17) 0.0193(10) Uani 1 1 d . . . . .
C43 C 0.49636(16) 0.8926(2) 0.20791(16) 0.0175(9) Uani 1 1 d . . . . .
H43 H 0.4624 0.9102 0.2212 0.021 Uiso 1 1 calc R U . . .
Ti2 Ti 0.22509(3) 0.99130(4) 0.90177(3) 0.01852(18) Uani 1 1 d . . . . .
Si4A Si 0.32462(6) 0.99656(13) 0.80862(6) 0.0182(5) Uani 0.816(4) 1 d . . P B 1
Si4B Si 0.3111(3) 1.0414(5) 0.8021(3) 0.022(2) Uani 0.184(4) 1 d . . P B 2
Si5 Si 0.19157(5) 0.85132(7) 0.98811(5) 0.0244(3) Uani 1 1 d . . . . .
Si6 Si 0.17295(5) 1.16811(7) 0.91799(5) 0.0231(3) Uani 1 1 d . . . . .
O2 O 0.28668(11) 1.01497(17) 0.95783(11) 0.0256(7) Uani 1 1 d . . . . .
N5 N 0.17186(13) 1.06716(19) 0.91903(13) 0.0189(8) Uani 1 1 d . . . . .
N6 N 0.21028(13) 0.88811(19) 0.92383(14) 0.0207(8) Uani 1 1 d . . . . .
N7A N 0.25833(18) 1.0131(3) 0.83257(18) 0.0152(11) Uiso 0.816(4) 1 d . . P B 1
N7B N 0.2603(7) 0.9797(11) 0.8321(7) 0.005(4) Uiso 0.184(4) 1 d . . P B 2
N8 N 0.15525(13) 0.9547(2) 0.84384(14) 0.0206(8) Uani 1 1 d . . . . .
C44 C 0.11629(17) 1.0333(2) 0.91622(18) 0.0245(10) Uani 1 1 d . . . . .
H44A H 0.0888 1.0729 0.9255 0.029 Uiso 1 1 calc R U . . .
H44B H 0.1128 0.9896 0.9419 0.029 Uiso 1 1 calc R U . . .
C45 C 0.10808(16) 1.0048(3) 0.85812(18) 0.0271(11) Uani 1 1 d . . . . .
H45A H 0.0740 0.9749 0.8553 0.033 Uiso 1 1 calc R U . . .
H45B H 0.1059 1.0495 0.8331 0.033 Uiso 1 1 calc R U . . .
C46A C 0.1954(3) 0.8388(4) 0.8763(3) 0.024(2) Uiso 0.816(4) 1 d . . P B 1
H46A H 0.1893 0.7846 0.8879 0.029 Uiso 0.816(4) 1 calc R U P B 1
H46B H 0.2247 0.8395 0.8491 0.029 Uiso 0.816(4) 1 calc R U P B 1
C46B C 0.1952(14) 0.8265(18) 0.8875(13) 0.019(8) Uiso 0.184(4) 1 d . . P B 2
H46C H 0.1819 0.7803 0.9072 0.023 Uiso 0.184(4) 1 calc R U P B 2
H46D H 0.2255 0.8115 0.8634 0.023 Uiso 0.184(4) 1 calc R U P B 2
C47 C 0.14441(16) 0.8721(3) 0.85289(18) 0.0268(11) Uani 1 1 d . . . . .
H47A H 0.1353 0.8461 0.8184 0.032 Uiso 0.816(4) 1 calc R U P B 1
H47B H 0.1138 0.8653 0.8783 0.032 Uiso 0.816(4) 1 calc R U P B 1
H47C H 0.1395 0.8462 0.8175 0.032 Uiso 0.184(4) 1 calc R U P B 2
H47D H 0.1102 0.8667 0.8734 0.032 Uiso 0.184(4) 1 calc R U P B 2
C48A C 0.21769(19) 1.0379(3) 0.7921(2) 0.0203(13) Uani 0.816(4) 1 d . . P B 1
H48A H 0.2350 1.0465 0.7565 0.024 Uiso 0.816(4) 1 calc R U P B 1
H48B H 0.1999 1.0865 0.8036 0.024 Uiso 0.816(4) 1 calc R U P B 1
C48B C 0.2310(9) 0.9393(15) 0.7898(10) 0.028(6) Uani 0.184(4) 1 d . . P B 2
H48C H 0.2300 0.8830 0.7974 0.033 Uiso 0.184(4) 1 calc R U P B 2
H48D H 0.2489 0.9475 0.7544 0.033 Uiso 0.184(4) 1 calc R U P B 2
C49 C 0.17575(18) 0.9707(3) 0.78857(17) 0.0274(11) Uani 1 1 d . . . . .
H49A H 0.1454 0.9857 0.7646 0.033 Uiso 0.816(4) 1 calc R U P B 1
H49B H 0.1931 0.9238 0.7735 0.033 Uiso 0.816(4) 1 calc R U P B 1
H49C H 0.1534 0.9442 0.7609 0.033 Uiso 0.184(4) 1 calc R U P B 2
H49D H 0.1760 1.0270 0.7810 0.033 Uiso 0.184(4) 1 calc R U P B 2
C50 C 0.3295(2) 0.9927(3) 0.7344(2) 0.0465(15) Uani 1 1 d . . . . .
H50A H 0.3060 0.9514 0.7207 0.070 Uiso 0.816(4) 1 calc R U P B 1
H50B H 0.3670 0.9821 0.7239 0.070 Uiso 0.816(4) 1 calc R U P B 1
H50C H 0.3181 1.0425 0.7191 0.070 Uiso 0.816(4) 1 calc R U P B 1
H50D H 0.3025 0.9530 0.7258 0.070 Uiso 0.184(4) 1 calc R U P B 2
H50E H 0.3653 0.9686 0.7373 0.070 Uiso 0.184(4) 1 calc R U P B 2
H50F H 0.3301 1.0318 0.7057 0.070 Uiso 0.184(4) 1 calc R U P B 2
C51 C 0.36931(19) 1.0752(3) 0.8346(2) 0.0415(14) Uani 1 1 d . . . . .
H51A H 0.3581 1.1248 0.8190 0.062 Uiso 0.816(4) 1 calc R U P B 1
H51B H 0.4069 1.0643 0.8244 0.062 Uiso 0.816(4) 1 calc R U P B 1
H51C H 0.3664 1.0777 0.8741 0.062 Uiso 0.816(4) 1 calc R U P B 1
H51D H 0.3848 1.1181 0.8138 0.062 Uiso 0.184(4) 1 calc R U P B 2
H51E H 0.3958 1.0331 0.8372 0.062 Uiso 0.184(4) 1 calc R U P B 2
H51F H 0.3599 1.0932 0.8710 0.062 Uiso 0.184(4) 1 calc R U P B 2
C52A C 0.3483(2) 0.8984(3) 0.8315(2) 0.0302(15) Uani 0.816(4) 1 d . . P B 1
H52A H 0.3793 0.9040 0.8559 0.045 Uiso 0.816(4) 1 d R U P B 1
H52B H 0.3591 0.8681 0.7997 0.045 Uiso 0.816(4) 1 d R U P B 1
H52C H 0.3188 0.8718 0.8503 0.045 Uiso 0.816(4) 1 d R U P B 1
C52B C 0.2760(10) 1.1183(13) 0.7662(9) 0.030(7) Uani 0.184(4) 1 d . . P B 2
H52D H 0.2449 1.0966 0.7469 0.045 Uiso 0.184(4) 1 calc R U P B 2
H52E H 0.3008 1.1424 0.7402 0.045 Uiso 0.184(4) 1 calc R U P B 2
H52F H 0.2635 1.1574 0.7921 0.045 Uiso 0.184(4) 1 calc R U P B 2
C53 C 0.12077(18) 0.8132(3) 0.98746(19) 0.0366(13) Uani 1 1 d . . . . .
H53A H 0.0954 0.8563 0.9825 0.055 Uiso 1 1 calc R U . . .
H53B H 0.1132 0.7873 1.0219 0.055 Uiso 1 1 calc R U . . .
H53C H 0.1166 0.7762 0.9577 0.055 Uiso 1 1 calc R U . . .
C54 C 0.23659(19) 0.7692(3) 1.00590(19) 0.0373(13) Uani 1 1 d . . . . .
H54A H 0.2331 0.7284 0.9786 0.056 Uiso 1 1 calc R U . . .
H54B H 0.2263 0.7486 1.0414 0.056 Uiso 1 1 calc R U . . .
H54C H 0.2742 0.7872 1.0071 0.056 Uiso 1 1 calc R U . . .
C55 C 0.19442(17) 0.9311(2) 1.03814(17) 0.0257(11) Uani 1 1 d . . . . .
H55A H 0.2323 0.9455 1.0446 0.039 Uiso 1 1 calc R U . . .
H55B H 0.1779 0.9140 1.0721 0.039 Uiso 1 1 calc R U . . .
H55C H 0.1746 0.9760 1.0242 0.039 Uiso 1 1 calc R U . . .
C56 C 0.13052(18) 1.2084(3) 0.86180(18) 0.0348(12) Uani 1 1 d . . . . .
H56A H 0.1451 1.1911 0.8270 0.052 Uiso 1 1 calc R U . . .
H56B H 0.1311 1.2651 0.8634 0.052 Uiso 1 1 calc R U . . .
H56C H 0.0932 1.1899 0.8657 0.052 Uiso 1 1 calc R U . . .
C57 C 0.14731(18) 1.2058(3) 0.98374(18) 0.0344(12) Uani 1 1 d . . . . .
H57A H 0.1100 1.1883 0.9892 0.052 Uiso 1 1 calc R U . . .
H57B H 0.1484 1.2625 0.9834 0.052 Uiso 1 1 calc R U . . .
H57C H 0.1701 1.1863 1.0132 0.052 Uiso 1 1 calc R U . . .
C58 C 0.24336(17) 1.2025(2) 0.9065(2) 0.0356(13) Uani 1 1 d . . . . .
H58A H 0.2634 1.2013 0.9407 0.053 Uiso 1 1 calc R U . . .
H58B H 0.2425 1.2557 0.8926 0.053 Uiso 1 1 calc R U . . .
H58C H 0.2612 1.1687 0.8801 0.053 Uiso 1 1 calc R U . . .
C59 C 0.28875(18) 1.0734(3) 1.00070(17) 0.0299(12) Uani 1 1 d . . . . .
H59A H 0.2876 1.0469 1.0362 0.036 Uiso 1 1 calc R U . . .
H59B H 0.2563 1.1067 0.9980 0.036 Uiso 1 1 calc R U . . .
C60 C 0.33849(18) 1.1237(3) 0.99842(19) 0.0389(13) Uani 1 1 d . . . . .
H60A H 0.3707 1.0918 1.0049 0.058 Uiso 1 1 calc R U . . .
H60B H 0.3361 1.1640 1.0262 0.058 Uiso 1 1 calc R U . . .
H60C H 0.3411 1.1479 0.9627 0.058 Uiso 1 1 calc R U . . .
C61 C 0.33246(18) 0.9614(3) 0.95713(19) 0.0364(13) Uani 1 1 d . . . . .
H61A H 0.3644 0.9891 0.9426 0.044 Uiso 1 1 calc R U . . .
H61B H 0.3240 0.9186 0.9318 0.044 Uiso 1 1 calc R U . . .
C62 C 0.34728(19) 0.9274(3) 1.0099(2) 0.0500(16) Uani 1 1 d . . . . .
H62A H 0.3646 0.9670 1.0324 0.075 Uiso 1 1 calc R U . . .
H62B H 0.3724 0.8843 1.0043 0.075 Uiso 1 1 calc R U . . .
H62C H 0.3146 0.9085 1.0281 0.075 Uiso 1 1 calc R U . . .
B2 B 0.23499(18) 0.4950(3) 0.91719(18) 0.0154(10) Uani 1 1 d . . . . .
Cl9 Cl 0.39273(5) 0.69110(7) 0.97435(5) 0.0379(3) Uani 1 1 d . . . . .
Cl10 Cl 0.30162(5) 0.71006(7) 0.77670(5) 0.0394(3) Uani 1 1 d . . . . .
Cl11 Cl 0.06039(4) 0.67729(6) 0.88277(5) 0.0310(3) Uani 1 1 d . . . . .
Cl12 Cl 0.03751(4) 0.37182(7) 0.91726(5) 0.0322(3) Uani 1 1 d . . . . .
Cl13 Cl 0.23203(5) 0.31388(7) 0.73957(5) 0.0380(3) Uani 1 1 d . . . . .
Cl14 Cl 0.39691(4) 0.29657(7) 0.88083(5) 0.0305(3) Uani 1 1 d . . . . .
Cl15 Cl 0.26512(4) 0.30270(6) 1.08709(4) 0.0250(3) Uani 1 1 d . . . . .
Cl16 Cl 0.19004(5) 0.59471(6) 1.11453(4) 0.0277(3) Uani 1 1 d . . . . .
C63 C 0.27202(15) 0.5709(2) 0.90440(17) 0.0144(9) Uani 1 1 d . . . . .
C64 C 0.31099(15) 0.5989(2) 0.94045(17) 0.0166(9) Uani 1 1 d . . . . .
H64 H 0.3142 0.5759 0.9752 0.020 Uiso 1 1 calc R U . . .
C65 C 0.34470(16) 0.6590(2) 0.92668(18) 0.0222(10) Uani 1 1 d . . . . .
C66 C 0.34273(16) 0.6954(2) 0.87747(18) 0.0223(10) Uani 1 1 d . . . . .
H66 H 0.3662 0.7372 0.8689 0.027 Uiso 1 1 calc R U . . .
C67 C 0.30482(17) 0.6681(2) 0.84100(17) 0.0218(10) Uani 1 1 d . . . . .
C68 C 0.27058(16) 0.6082(2) 0.85394(17) 0.0192(10) Uani 1 1 d . . . . .
H68 H 0.2450 0.5914 0.8278 0.023 Uiso 1 1 calc R U . . .
C69 C 0.17023(16) 0.5079(2) 0.90456(15) 0.0141(8) Uani 1 1 d . . . . .
C70 C 0.14593(16) 0.5794(2) 0.89552(15) 0.0182(9) Uani 1 1 d . . . . .
H70 H 0.1680 0.6239 0.8904 0.022 Uiso 1 1 calc R U . . .
C71 C 0.08976(16) 0.5868(2) 0.89381(15) 0.0169(9) Uani 1 1 d . . . . .
C72 C 0.05613(16) 0.5237(2) 0.89962(16) 0.0188(10) Uani 1 1 d . . . . .
H72 H 0.0179 0.5293 0.8978 0.023 Uiso 1 1 calc R U . . .
C73 C 0.07937(16) 0.4525(2) 0.90813(16) 0.0179(9) Uani 1 1 d . . . . .
C74 C 0.13507(16) 0.4436(2) 0.91082(16) 0.0181(9) Uani 1 1 d . . . . .
H74 H 0.1499 0.3936 0.9170 0.022 Uiso 1 1 calc R U . . .
C75 C 0.26078(15) 0.4256(2) 0.87974(17) 0.0151(9) Uani 1 1 d . . . . .
C76 C 0.31227(16) 0.3948(2) 0.89220(16) 0.0170(9) Uani 1 1 d . . . . .
H76 H 0.3310 0.4131 0.9232 0.020 Uiso 1 1 calc R U . . .
C77 C 0.33599(16) 0.3387(2) 0.86036(17) 0.0189(10) Uani 1 1 d . . . . .
C78 C 0.31210(16) 0.3125(2) 0.81325(17) 0.0205(10) Uani 1 1 d . . . . .
H78 H 0.3288 0.2742 0.7913 0.025 Uiso 1 1 calc R U . . .
C79 C 0.26261(17) 0.3450(2) 0.79974(16) 0.0200(10) Uani 1 1 d . . . . .
C80 C 0.23688(16) 0.3980(2) 0.83242(16) 0.0170(9) Uani 1 1 d . . . . .
H80 H 0.2020 0.4162 0.8225 0.020 Uiso 1 1 calc R U . . .
C81 C 0.23535(15) 0.4750(2) 0.98191(16) 0.0130(9) Uani 1 1 d . . . . .
C82 C 0.24973(15) 0.4053(2) 1.00505(16) 0.0169(9) Uani 1 1 d . . . . .
H82 H 0.2616 0.3641 0.9825 0.020 Uiso 1 1 calc R U . . .
C83 C 0.24724(16) 0.3937(2) 1.06092(17) 0.0182(9) Uani 1 1 d . . . . .
C84 C 0.22964(16) 0.4503(2) 1.09583(16) 0.0187(10) Uani 1 1 d . . . . .
H84 H 0.2281 0.4420 1.1338 0.022 Uiso 1 1 calc R U . . .
C85 C 0.21419(16) 0.5202(2) 1.07281(17) 0.0182(10) Uani 1 1 d . . . . .
C86 C 0.21713(16) 0.5322(2) 1.01793(17) 0.0188(10) Uani 1 1 d . . . . .
H86 H 0.2064 0.5810 1.0038 0.023 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ti1 N3 1.898(3) . ?
Ti1 N2 1.909(3) . ?
Ti1 N1 1.920(3) . ?
Ti1 O1 2.091(3) . ?
Ti1 N4 2.316(3) . ?
Si1 N1 1.764(4) . ?
Si1 C8 1.852(4) . ?
Si1 C9 1.863(4) . ?
Si1 C7 1.867(4) . ?
Si2 N2 1.769(3) . ?
Si2 C10 1.855(4) . ?
Si2 C12 1.856(5) . ?
Si2 C11 1.883(5) . ?
Si3 N3 1.765(4) . ?
Si3 C14A 1.770(13) . ?
Si3 C15B 1.841(9) . ?
Si3 C13 1.851(5) . ?
Si3 C15A 1.920(16) . ?
Si3 C14B 1.943(8) . ?
O1 C16 1.453(5) . ?
O1 C18 1.484(5) . ?
N1 C1 1.459(5) . ?
N2 C4 1.503(5) . ?
N3 C5 1.489(5) . ?
N4 C3 1.491(5) . ?
N4 C6 1.491(5) . ?
N4 C2 1.498(5) . ?
C1 C2 1.523(5) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.507(5) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.529(6) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14A H14A 0.9800 . ?
C14A H14B 0.9800 . ?
C14A H14C 0.9800 . ?
C15A H15A 0.9800 . ?
C15A H15B 0.9800 . ?
C15A H15C 0.9800 . ?
C14B H14D 0.9800 . ?
C14B H14E 0.9800 . ?
C14B H14F 0.9800 . ?
C15B H15D 0.9800 . ?
C15B H15E 0.9800 . ?
C15B H15F 0.9800 . ?
C16 C17 1.512(6) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.510(7) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
Cl1 C22 1.739(4) . ?
Cl2 C24 1.738(4) . ?
Cl3 C28 1.745(4) . ?
Cl4 C30 1.747(4) . ?
Cl5 C34 1.757(4) . ?
Cl6 C36 1.752(4) . ?
Cl7 C40 1.753(4) . ?
Cl8 C42 1.746(4) . ?
B1 C38 1.629(6) . ?
B1 C32 1.635(6) . ?
B1 C20 1.644(6) . ?
B1 C26 1.651(6) . ?
C20 C25 1.390(5) . ?
C20 C21 1.397(5) . ?
C21 C22 1.389(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.379(5) . ?
C23 C24 1.381(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.392(5) . ?
C25 H25 0.9500 . ?
C26 C27 1.392(5) . ?
C26 C31 1.394(5) . ?
C27 C28 1.379(5) . ?
C27 H27 0.9500 . ?
C28 C29 1.393(5) . ?
C29 C30 1.382(5) . ?
C29 H29 0.9500 . ?
C30 C31 1.388(5) . ?
C31 H31 0.9500 . ?
C32 C37 1.397(5) . ?
C32 C33 1.400(5) . ?
C33 C34 1.381(5) . ?
C33 H33 0.9500 . ?
C34 C35 1.384(5) . ?
C35 C36 1.375(5) . ?
C35 H35 0.9500 . ?
C36 C37 1.385(5) . ?
C37 H37 0.9500 . ?
C38 C43 1.392(5) . ?
C38 C39 1.415(5) . ?
C39 C40 1.380(5) . ?
C39 H39 0.9500 . ?
C40 C41 1.377(6) . ?
C41 C42 1.378(6) . ?
C41 H41 0.9500 . ?
C42 C43 1.371(5) . ?
C43 H43 0.9500 . ?
Ti2 N6 1.898(3) . ?
Ti2 N5 1.904(3) . ?
Ti2 N7A 1.935(4) . ?
Ti2 N7B 1.940(17) . ?
Ti2 O2 2.098(3) . ?
Ti2 N8 2.329(3) . ?
Si4A N7A 1.764(5) . ?
Si4A C50 1.841(5) . ?
Si4A C51 1.863(5) . ?
Si4A C52A 1.879(5) . ?
Si4B C51 1.746(9) . ?
Si4B N7B 1.807(19) . ?
Si4B C52B 1.82(2) . ?
Si4B C50 1.929(9) . ?
Si5 N6 1.773(4) . ?
Si5 C55 1.853(4) . ?
Si5 C54 1.855(4) . ?
Si5 C53 1.868(4) . ?
Si6 N5 1.743(3) . ?
Si6 C58 1.859(4) . ?
Si6 C57 1.862(4) . ?
Si6 C56 1.874(4) . ?
O2 C61 1.461(5) . ?
O2 C59 1.464(5) . ?
N5 C44 1.494(5) . ?
N6 C46B 1.44(3) . ?
N6 C46A 1.496(8) . ?
N7A C48A 1.481(6) . ?
N7B C48B 1.45(3) . ?
N8 C47 1.469(5) . ?
N8 C49 1.484(5) . ?
N8 C45 1.493(5) . ?
C44 C45 1.532(6) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46A C47 1.500(8) . ?
C46A H46A 0.9900 . ?
C46A H46B 0.9900 . ?
C46B C47 1.71(3) . ?
C46B H46C 0.9900 . ?
C46B H46D 0.9900 . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 H47C 0.9900 . ?
C47 H47D 0.9900 . ?
C48A C49 1.557(6) . ?
C48A H48A 0.9900 . ?
C48A H48B 0.9900 . ?
C48B C49 1.47(2) . ?
C48B H48C 0.9900 . ?
C48B H48D 0.9900 . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 H49C 0.9900 . ?
C49 H49D 0.9900 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C50 H50D 0.9800 . ?
C50 H50E 0.9800 . ?
C50 H50F 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C51 H51D 0.9800 . ?
C51 H51E 0.9800 . ?
C51 H51F 0.9800 . ?
C52A H52A 0.9801 . ?
C52A H52B 0.9800 . ?
C52A H52C 0.9800 . ?
C52B H52D 0.9800 . ?
C52B H52E 0.9800 . ?
C52B H52F 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 C60 1.505(6) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 C62 1.477(6) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
B2 C63 1.629(6) . ?
B2 C81 1.637(6) . ?
B2 C75 1.642(6) . ?
B2 C69 1.645(6) . ?
Cl9 C65 1.762(4) . ?
Cl10 C67 1.749(4) . ?
Cl11 C71 1.743(4) . ?
Cl12 C73 1.749(4) . ?
Cl13 C79 1.753(4) . ?
Cl14 C77 1.746(4) . ?
Cl15 C83 1.755(4) . ?
Cl16 C85 1.753(4) . ?
C63 C64 1.398(5) . ?
C63 C68 1.405(5) . ?
C64 C65 1.373(5) . ?
C64 H64 0.9500 . ?
C65 C66 1.371(6) . ?
C66 C67 1.383(6) . ?
C66 H66 0.9500 . ?
C67 C68 1.373(5) . ?
C68 H68 0.9500 . ?
C69 C70 1.390(5) . ?
C69 C74 1.418(5) . ?
C70 C71 1.394(5) . ?
C70 H70 0.9500 . ?
C71 C72 1.378(5) . ?
C72 C73 1.373(5) . ?
C72 H72 0.9500 . ?
C73 C74 1.386(5) . ?
C74 H74 0.9500 . ?
C75 C80 1.395(5) . ?
C75 C76 1.413(5) . ?
C76 C77 1.378(5) . ?
C76 H76 0.9500 . ?
C77 C78 1.382(6) . ?
C78 C79 1.385(5) . ?
C78 H78 0.9500 . ?
C79 C80 1.376(5) . ?
C80 H80 0.9500 . ?
C81 C82 1.380(5) . ?
C81 C86 1.403(5) . ?
C82 C83 1.398(5) . ?
C82 H82 0.9500 . ?
C83 C84 1.375(5) . ?
C84 C85 1.388(5) . ?
C84 H84 0.9500 . ?
C85 C86 1.375(5) . ?
C86 H86 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Ti1 N2 111.46(15) . . ?
N3 Ti1 N1 120.36(15) . . ?
N2 Ti1 N1 116.40(14) . . ?
N3 Ti1 O1 98.06(14) . . ?
N2 Ti1 O1 110.25(13) . . ?
N1 Ti1 O1 96.82(13) . . ?
N3 Ti1 N4 78.39(14) . . ?
N2 Ti1 N4 79.91(13) . . ?
N1 Ti1 N4 77.16(13) . . ?
O1 Ti1 N4 169.80(12) . . ?
N1 Si1 C8 108.12(19) . . ?
N1 Si1 C9 111.05(18) . . ?
C8 Si1 C9 111.7(2) . . ?
N1 Si1 C7 111.27(19) . . ?
C8 Si1 C7 108.8(2) . . ?
C9 Si1 C7 105.9(2) . . ?
N2 Si2 C10 112.65(18) . . ?
N2 Si2 C12 108.64(18) . . ?
C10 Si2 C12 111.8(2) . . ?
N2 Si2 C11 109.51(18) . . ?
C10 Si2 C11 105.6(2) . . ?
C12 Si2 C11 108.5(2) . . ?
N3 Si3 C14A 113.0(5) . . ?
N3 Si3 C15B 112.0(3) . . ?
N3 Si3 C13 107.6(2) . . ?
C14A Si3 C13 122.0(6) . . ?
C15B Si3 C13 117.8(4) . . ?
N3 Si3 C15A 108.9(5) . . ?
C14A Si3 C15A 105.8(7) . . ?
C13 Si3 C15A 97.9(7) . . ?
N3 Si3 C14B 108.7(3) . . ?
C15B Si3 C14B 105.2(4) . . ?
C13 Si3 C14B 105.1(3) . . ?
C16 O1 C18 113.3(3) . . ?
C16 O1 Ti1 117.7(2) . . ?
C18 O1 Ti1 127.9(2) . . ?
C1 N1 Si1 116.4(3) . . ?
C1 N1 Ti1 111.8(3) . . ?
Si1 N1 Ti1 127.63(19) . . ?
C4 N2 Si2 111.1(3) . . ?
C4 N2 Ti1 107.7(2) . . ?
Si2 N2 Ti1 138.83(19) . . ?
C5 N3 Si3 113.8(3) . . ?
C5 N3 Ti1 112.0(3) . . ?
Si3 N3 Ti1 132.1(2) . . ?
C3 N4 C6 111.8(3) . . ?
C3 N4 C2 112.6(3) . . ?
C6 N4 C2 112.0(3) . . ?
C3 N4 Ti1 105.0(2) . . ?
C6 N4 Ti1 107.5(3) . . ?
C2 N4 Ti1 107.5(2) . . ?
N1 C1 C2 106.7(3) . . ?
N1 C1 H1A 110.4 . . ?
C2 C1 H1A 110.4 . . ?
N1 C1 H1B 110.4 . . ?
C2 C1 H1B 110.4 . . ?
H1A C1 H1B 108.6 . . ?
N4 C2 C1 106.7(3) . . ?
N4 C2 H2A 110.4 . . ?
C1 C2 H2A 110.4 . . ?
N4 C2 H2B 110.4 . . ?
C1 C2 H2B 110.4 . . ?
H2A C2 H2B 108.6 . . ?
N4 C3 C4 107.9(3) . . ?
N4 C3 H3A 110.1 . . ?
C4 C3 H3A 110.1 . . ?
N4 C3 H3B 110.1 . . ?
C4 C3 H3B 110.1 . . ?
H3A C3 H3B 108.4 . . ?
N2 C4 C3 107.0(3) . . ?
N2 C4 H4A 110.3 . . ?
C3 C4 H4A 110.3 . . ?
N2 C4 H4B 110.3 . . ?
C3 C4 H4B 110.3 . . ?
H4A C4 H4B 108.6 . . ?
N3 C5 C6 106.8(4) . . ?
N3 C5 H5A 110.4 . . ?
C6 C5 H5A 110.4 . . ?
N3 C5 H5B 110.4 . . ?
C6 C5 H5B 110.4 . . ?
H5A C5 H5B 108.6 . . ?
N4 C6 C5 105.8(3) . . ?
N4 C6 H6A 110.6 . . ?
C5 C6 H6A 110.6 . . ?
N4 C6 H6B 110.6 . . ?
C5 C6 H6B 110.6 . . ?
H6A C6 H6B 108.7 . . ?
Si1 C7 H7A 109.5 . . ?
Si1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
Si1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Si1 C8 H8A 109.5 . . ?
Si1 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
Si1 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Si1 C9 H9A 109.5 . . ?
Si1 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
Si1 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Si2 C10 H10A 109.5 . . ?
Si2 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
Si2 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Si2 C11 H11A 109.5 . . ?
Si2 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
Si2 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si2 C12 H12A 109.5 . . ?
Si2 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
Si2 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si3 C13 H13A 109.5 . . ?
Si3 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
Si3 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si3 C14A H14A 109.5 . . ?
Si3 C14A H14B 109.5 . . ?
H14A C14A H14B 109.5 . . ?
Si3 C14A H14C 109.5 . . ?
H14A C14A H14C 109.5 . . ?
H14B C14A H14C 109.5 . . ?
Si3 C15A H15A 109.5 . . ?
Si3 C15A H15B 109.5 . . ?
H15A C15A H15B 109.5 . . ?
Si3 C15A H15C 109.5 . . ?
H15A C15A H15C 109.5 . . ?
H15B C15A H15C 109.5 . . ?
Si3 C14B H14D 109.5 . . ?
Si3 C14B H14E 109.5 . . ?
H14D C14B H14E 109.5 . . ?
Si3 C14B H14F 109.5 . . ?
H14D C14B H14F 109.5 . . ?
H14E C14B H14F 109.5 . . ?
Si3 C15B H15D 109.5 . . ?
Si3 C15B H15E 109.5 . . ?
H15D C15B H15E 109.5 . . ?
Si3 C15B H15F 109.5 . . ?
H15D C15B H15F 109.5 . . ?
H15E C15B H15F 109.5 . . ?
O1 C16 C17 113.1(4) . . ?
O1 C16 H16A 109.0 . . ?
C17 C16 H16A 109.0 . . ?
O1 C16 H16B 109.0 . . ?
C17 C16 H16B 109.0 . . ?
H16A C16 H16B 107.8 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O1 C18 C19 114.4(4) . . ?
O1 C18 H18A 108.7 . . ?
C19 C18 H18A 108.7 . . ?
O1 C18 H18B 108.7 . . ?
C19 C18 H18B 108.7 . . ?
H18A C18 H18B 107.6 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C38 B1 C32 102.2(3) . . ?
C38 B1 C20 111.9(3) . . ?
C32 B1 C20 111.5(3) . . ?
C38 B1 C26 113.1(3) . . ?
C32 B1 C26 115.0(3) . . ?
C20 B1 C26 103.5(3) . . ?
C25 C20 C21 116.5(4) . . ?
C25 C20 B1 121.3(4) . . ?
C21 C20 B1 121.9(4) . . ?
C22 C21 C20 121.8(4) . . ?
C22 C21 H21 119.1 . . ?
C20 C21 H21 119.1 . . ?
C23 C22 C21 121.0(4) . . ?
C23 C22 Cl1 118.9(3) . . ?
C21 C22 Cl1 120.1(3) . . ?
C22 C23 C24 117.8(4) . . ?
C22 C23 H23 121.1 . . ?
C24 C23 H23 121.1 . . ?
C23 C24 C25 121.5(4) . . ?
C23 C24 Cl2 118.7(3) . . ?
C25 C24 Cl2 119.8(3) . . ?
C20 C25 C24 121.4(4) . . ?
C20 C25 H25 119.3 . . ?
C24 C25 H25 119.3 . . ?
C27 C26 C31 116.1(4) . . ?
C27 C26 B1 120.3(4) . . ?
C31 C26 B1 123.1(4) . . ?
C28 C27 C26 122.3(4) . . ?
C28 C27 H27 118.8 . . ?
C26 C27 H27 118.8 . . ?
C27 C28 C29 121.5(4) . . ?
C27 C28 Cl3 119.9(3) . . ?
C29 C28 Cl3 118.7(3) . . ?
C30 C29 C28 116.6(4) . . ?
C30 C29 H29 121.7 . . ?
C28 C29 H29 121.7 . . ?
C29 C30 C31 122.0(4) . . ?
C29 C30 Cl4 117.5(3) . . ?
C31 C30 Cl4 120.5(3) . . ?
C30 C31 C26 121.5(4) . . ?
C30 C31 H31 119.2 . . ?
C26 C31 H31 119.2 . . ?
C37 C32 C33 115.7(4) . . ?
C37 C32 B1 125.6(4) . . ?
C33 C32 B1 118.0(4) . . ?
C34 C33 C32 121.9(4) . . ?
C34 C33 H33 119.0 . . ?
C32 C33 H33 119.0 . . ?
C33 C34 C35 121.9(4) . . ?
C33 C34 Cl5 119.9(3) . . ?
C35 C34 Cl5 118.3(3) . . ?
C36 C35 C34 116.6(4) . . ?
C36 C35 H35 121.7 . . ?
C34 C35 H35 121.7 . . ?
C35 C36 C37 122.4(4) . . ?
C35 C36 Cl6 117.4(3) . . ?
C37 C36 Cl6 120.2(3) . . ?
C36 C37 C32 121.5(4) . . ?
C36 C37 H37 119.3 . . ?
C32 C37 H37 119.3 . . ?
C43 C38 C39 115.9(4) . . ?
C43 C38 B1 121.5(4) . . ?
C39 C38 B1 122.2(4) . . ?
C40 C39 C38 120.4(4) . . ?
C40 C39 H39 119.8 . . ?
C38 C39 H39 119.8 . . ?
C41 C40 C39 122.6(4) . . ?
C41 C40 Cl7 118.0(3) . . ?
C39 C40 Cl7 119.4(3) . . ?
C40 C41 C42 117.1(4) . . ?
C40 C41 H41 121.5 . . ?
C42 C41 H41 121.5 . . ?
C43 C42 C41 121.4(4) . . ?
C43 C42 Cl8 119.3(3) . . ?
C41 C42 Cl8 119.3(3) . . ?
C42 C43 C38 122.5(4) . . ?
C42 C43 H43 118.7 . . ?
C38 C43 H43 118.7 . . ?
N6 Ti2 N5 116.60(14) . . ?
N6 Ti2 N7A 121.20(18) . . ?
N5 Ti2 N7A 110.96(17) . . ?
N6 Ti2 N7B 104.1(6) . . ?
N5 Ti2 N7B 125.4(5) . . ?
N6 Ti2 O2 97.62(13) . . ?
N5 Ti2 O2 102.63(13) . . ?
N7A Ti2 O2 103.83(16) . . ?
N7B Ti2 O2 106.4(5) . . ?
N6 Ti2 N8 77.28(14) . . ?
N5 Ti2 N8 79.21(13) . . ?
N7A Ti2 N8 79.79(16) . . ?
N7B Ti2 N8 76.0(5) . . ?
O2 Ti2 N8 174.83(12) . . ?
N7A Si4A C50 113.7(2) . . ?
N7A Si4A C51 108.4(2) . . ?
C50 Si4A C51 109.4(2) . . ?
N7A Si4A C52A 109.5(2) . . ?
C50 Si4A C52A 104.3(2) . . ?
C51 Si4A C52A 111.6(2) . . ?
C51 Si4B N7B 125.4(7) . . ?
C51 Si4B C52B 111.9(9) . . ?
N7B Si4B C52B 107.5(11) . . ?
C51 Si4B C50 110.6(4) . . ?
N7B Si4B C50 105.2(7) . . ?
C52B Si4B C50 90.3(8) . . ?
N6 Si5 C55 108.83(18) . . ?
N6 Si5 C54 109.29(19) . . ?
C55 Si5 C54 112.8(2) . . ?
N6 Si5 C53 111.23(19) . . ?
C55 Si5 C53 107.6(2) . . ?
C54 Si5 C53 107.1(2) . . ?
N5 Si6 C58 109.62(18) . . ?
N5 Si6 C57 109.31(19) . . ?
C58 Si6 C57 109.9(2) . . ?
N5 Si6 C56 111.90(19) . . ?
C58 Si6 C56 106.9(2) . . ?
C57 Si6 C56 109.1(2) . . ?
C61 O2 C59 114.7(3) . . ?
C61 O2 Ti2 115.5(3) . . ?
C59 O2 Ti2 129.6(3) . . ?
C44 N5 Si6 113.9(3) . . ?
C44 N5 Ti2 110.8(2) . . ?
Si6 N5 Ti2 132.34(19) . . ?
C46B N6 Si5 103.1(14) . . ?
C46A N6 Si5 115.8(4) . . ?
C46B N6 Ti2 124.3(13) . . ?
C46A N6 Ti2 110.8(3) . . ?
Si5 N6 Ti2 130.08(19) . . ?
C48A N7A Si4A 116.6(3) . . ?
C48A N7A Ti2 111.5(3) . . ?
Si4A N7A Ti2 131.2(3) . . ?
C48B N7B Si4B 109.5(14) . . ?
C48B N7B Ti2 117.8(14) . . ?
Si4B N7B Ti2 127.9(10) . . ?
C47 N8 C49 112.5(3) . . ?
C47 N8 C45 112.6(3) . . ?
C49 N8 C45 112.1(3) . . ?
C47 N8 Ti2 107.7(2) . . ?
C49 N8 Ti2 105.3(2) . . ?
C45 N8 Ti2 106.0(2) . . ?
N5 C44 C45 106.9(3) . . ?
N5 C44 H44A 110.3 . . ?
C45 C44 H44A 110.3 . . ?
N5 C44 H44B 110.3 . . ?
C45 C44 H44B 110.3 . . ?
H44A C44 H44B 108.6 . . ?
N8 C45 C44 107.7(3) . . ?
N8 C45 H45A 110.2 . . ?
C44 C45 H45A 110.2 . . ?
N8 C45 H45B 110.2 . . ?
C44 C45 H45B 110.2 . . ?
H45A C45 H45B 108.5 . . ?
N6 C46A C47 107.0(5) . . ?
N6 C46A H46A 110.3 . . ?
C47 C46A H46A 110.3 . . ?
N6 C46A H46B 110.3 . . ?
C47 C46A H46B 110.3 . . ?
H46A C46A H46B 108.6 . . ?
N6 C46B C47 99.3(18) . . ?
N6 C46B H46C 111.9 . . ?
C47 C46B H46C 111.9 . . ?
N6 C46B H46D 111.9 . . ?
C47 C46B H46D 111.9 . . ?
H46C C46B H46D 109.6 . . ?
N8 C47 C46A 106.1(4) . . ?
N8 C47 C46B 112.9(12) . . ?
N8 C47 H47A 110.5 . . ?
C46A C47 H47A 110.5 . . ?
N8 C47 H47B 110.5 . . ?
C46A C47 H47B 110.5 . . ?
H47A C47 H47B 108.7 . . ?
N8 C47 H47C 109.0 . . ?
C46B C47 H47C 109.0 . . ?
N8 C47 H47D 109.0 . . ?
C46B C47 H47D 109.0 . . ?
H47C C47 H47D 107.8 . . ?
N7A C48A C49 105.9(4) . . ?
N7A C48A H48A 110.6 . . ?
C49 C48A H48A 110.6 . . ?
N7A C48A H48B 110.6 . . ?
C49 C48A H48B 110.6 . . ?
H48A C48A H48B 108.7 . . ?
N7B C48B C49 107.5(17) . . ?
N7B C48B H48C 110.2 . . ?
C49 C48B H48C 110.2 . . ?
N7B C48B H48D 110.2 . . ?
C49 C48B H48D 110.2 . . ?
H48C C48B H48D 108.5 . . ?
C48B C49 N8 103.3(10) . . ?
N8 C49 C48A 108.3(3) . . ?
N8 C49 H49A 110.0 . . ?
C48A C49 H49A 110.0 . . ?
N8 C49 H49B 110.0 . . ?
C48A C49 H49B 110.0 . . ?
H49A C49 H49B 108.4 . . ?
C48B C49 H49C 111.1 . . ?
N8 C49 H49C 111.1 . . ?
C48B C49 H49D 111.1 . . ?
N8 C49 H49D 111.1 . . ?
H49C C49 H49D 109.1 . . ?
Si4A C50 H50A 109.5 . . ?
Si4A C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
Si4A C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
Si4B C50 H50D 109.5 . . ?
Si4B C50 H50E 109.5 . . ?
H50D C50 H50E 109.5 . . ?
Si4B C50 H50F 109.5 . . ?
H50D C50 H50F 109.5 . . ?
H50E C50 H50F 109.5 . . ?
Si4A C51 H51A 109.5 . . ?
Si4A C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
Si4A C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
Si4B C51 H51D 109.5 . . ?
Si4B C51 H51E 109.5 . . ?
H51D C51 H51E 109.5 . . ?
Si4B C51 H51F 109.5 . . ?
H51D C51 H51F 109.5 . . ?
H51E C51 H51F 109.5 . . ?
Si4A C52A H52A 109.9 . . ?
Si4A C52A H52B 109.0 . . ?
H52A C52A H52B 109.5 . . ?
Si4A C52A H52C 109.6 . . ?
H52A C52A H52C 109.5 . . ?
H52B C52A H52C 109.5 . . ?
Si4B C52B H52D 109.5 . . ?
Si4B C52B H52E 109.5 . . ?
H52D C52B H52E 109.5 . . ?
Si4B C52B H52F 109.5 . . ?
H52D C52B H52F 109.5 . . ?
H52E C52B H52F 109.5 . . ?
Si5 C53 H53A 109.5 . . ?
Si5 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
Si5 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
Si5 C54 H54A 109.5 . . ?
Si5 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
Si5 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
Si5 C55 H55A 109.5 . . ?
Si5 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
Si5 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
Si6 C56 H56A 109.5 . . ?
Si6 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
Si6 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
Si6 C57 H57A 109.5 . . ?
Si6 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
Si6 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
Si6 C58 H58A 109.5 . . ?
Si6 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
Si6 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
O2 C59 C60 113.5(4) . . ?
O2 C59 H59A 108.9 . . ?
C60 C59 H59A 108.9 . . ?
O2 C59 H59B 108.9 . . ?
C60 C59 H59B 108.9 . . ?
H59A C59 H59B 107.7 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
O2 C61 C62 115.6(4) . . ?
O2 C61 H61A 108.4 . . ?
C62 C61 H61A 108.4 . . ?
O2 C61 H61B 108.4 . . ?
C62 C61 H61B 108.4 . . ?
H61A C61 H61B 107.4 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C63 B2 C81 110.9(3) . . ?
C63 B2 C75 105.0(3) . . ?
C81 B2 C75 113.3(3) . . ?
C63 B2 C69 113.6(3) . . ?
C81 B2 C69 102.7(3) . . ?
C75 B2 C69 111.6(3) . . ?
C64 C63 C68 115.1(4) . . ?
C64 C63 B2 122.7(4) . . ?
C68 C63 B2 121.9(4) . . ?
C65 C64 C63 121.4(4) . . ?
C65 C64 H64 119.3 . . ?
C63 C64 H64 119.3 . . ?
C66 C65 C64 123.0(4) . . ?
C66 C65 Cl9 118.3(3) . . ?
C64 C65 Cl9 118.7(3) . . ?
C65 C66 C67 116.6(4) . . ?
C65 C66 H66 121.7 . . ?
C67 C66 H66 121.7 . . ?
C68 C67 C66 121.4(4) . . ?
C68 C67 Cl10 119.7(3) . . ?
C66 C67 Cl10 118.8(3) . . ?
C67 C68 C63 122.5(4) . . ?
C67 C68 H68 118.8 . . ?
C63 C68 H68 118.8 . . ?
C70 C69 C74 116.6(4) . . ?
C70 C69 B2 124.8(4) . . ?
C74 C69 B2 117.9(3) . . ?
C69 C70 C71 121.1(4) . . ?
C69 C70 H70 119.5 . . ?
C71 C70 H70 119.5 . . ?
C72 C71 C70 121.6(4) . . ?
C72 C71 Cl11 118.3(3) . . ?
C70 C71 Cl11 120.1(3) . . ?
C73 C72 C71 118.2(4) . . ?
C73 C72 H72 120.9 . . ?
C71 C72 H72 120.9 . . ?
C72 C73 C74 121.4(4) . . ?
C72 C73 Cl12 119.0(3) . . ?
C74 C73 Cl12 119.5(3) . . ?
C73 C74 C69 121.1(4) . . ?
C73 C74 H74 119.5 . . ?
C69 C74 H74 119.5 . . ?
C80 C75 C76 115.8(4) . . ?
C80 C75 B2 124.0(3) . . ?
C76 C75 B2 120.1(4) . . ?
C77 C76 C75 121.5(4) . . ?
C77 C76 H76 119.2 . . ?
C75 C76 H76 119.2 . . ?
C76 C77 C78 122.0(4) . . ?
C76 C77 Cl14 119.5(3) . . ?
C78 C77 Cl14 118.4(3) . . ?
C77 C78 C79 116.6(4) . . ?
C77 C78 H78 121.7 . . ?
C79 C78 H78 121.7 . . ?
C80 C79 C78 122.3(4) . . ?
C80 C79 Cl13 120.2(3) . . ?
C78 C79 Cl13 117.5(3) . . ?
C79 C80 C75 121.7(4) . . ?
C79 C80 H80 119.2 . . ?
C75 C80 H80 119.2 . . ?
C82 C81 C86 115.6(4) . . ?
C82 C81 B2 126.2(4) . . ?
C86 C81 B2 118.1(3) . . ?
C81 C82 C83 121.6(4) . . ?
C81 C82 H82 119.2 . . ?
C83 C82 H82 119.2 . . ?
C84 C83 C82 122.2(4) . . ?
C84 C83 Cl15 119.0(3) . . ?
C82 C83 Cl15 118.8(3) . . ?
C83 C84 C85 116.6(4) . . ?
C83 C84 H84 121.7 . . ?
C85 C84 H84 121.7 . . ?
C86 C85 C84 121.4(4) . . ?
C86 C85 Cl16 119.3(3) . . ?
C84 C85 Cl16 119.3(3) . . ?
C85 C86 C81 122.6(4) . . ?
C85 C86 H86 118.7 . . ?
C81 C86 H86 118.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C8 Si1 N1 C1 158.4(3) . . . . ?
C9 Si1 N1 C1 -78.7(3) . . . . ?
C7 Si1 N1 C1 39.1(3) . . . . ?
C8 Si1 N1 Ti1 3.6(3) . . . . ?
C9 Si1 N1 Ti1 126.5(2) . . . . ?
C7 Si1 N1 Ti1 -115.8(2) . . . . ?
C10 Si2 N2 C4 161.2(3) . . . . ?
C12 Si2 N2 C4 -74.3(3) . . . . ?
C11 Si2 N2 C4 44.0(3) . . . . ?
C10 Si2 N2 Ti1 1.8(4) . . . . ?
C12 Si2 N2 Ti1 126.3(3) . . . . ?
C11 Si2 N2 Ti1 -115.4(3) . . . . ?
C14A Si3 N3 C5 135.6(8) . . . . ?
C15B Si3 N3 C5 44.2(6) . . . . ?
C13 Si3 N3 C5 -86.7(4) . . . . ?
C15A Si3 N3 C5 18.4(8) . . . . ?
C14B Si3 N3 C5 159.9(4) . . . . ?
C14A Si3 N3 Ti1 -26.6(8) . . . . ?
C15B Si3 N3 Ti1 -118.0(5) . . . . ?
C13 Si3 N3 Ti1 111.0(3) . . . . ?
C15A Si3 N3 Ti1 -143.8(8) . . . . ?
C14B Si3 N3 Ti1 -2.3(4) . . . . ?
N2 Ti1 N3 C5 40.4(3) . . . . ?
N1 Ti1 N3 C5 -101.2(3) . . . . ?
O1 Ti1 N3 C5 155.9(3) . . . . ?
N4 Ti1 N3 C5 -33.8(3) . . . . ?
N2 Ti1 N3 Si3 -157.2(2) . . . . ?
N1 Ti1 N3 Si3 61.2(3) . . . . ?
O1 Ti1 N3 Si3 -41.6(3) . . . . ?
N4 Ti1 N3 Si3 128.7(3) . . . . ?
Si1 N1 C1 C2 -96.4(4) . . . . ?
Ti1 N1 C1 C2 62.3(4) . . . . ?
C3 N4 C2 C1 135.7(4) . . . . ?
C6 N4 C2 C1 -97.3(4) . . . . ?
Ti1 N4 C2 C1 20.5(4) . . . . ?
N1 C1 C2 N4 -50.3(4) . . . . ?
C6 N4 C3 C4 138.6(4) . . . . ?
C2 N4 C3 C4 -94.3(4) . . . . ?
Ti1 N4 C3 C4 22.4(4) . . . . ?
Si2 N2 C4 C3 -102.9(3) . . . . ?
Ti1 N2 C4 C3 63.0(3) . . . . ?
N4 C3 C4 N2 -53.9(4) . . . . ?
Si3 N3 C5 C6 -105.7(3) . . . . ?
Ti1 N3 C5 C6 60.2(4) . . . . ?
C3 N4 C6 C5 -89.5(4) . . . . ?
C2 N4 C6 C5 143.0(4) . . . . ?
Ti1 N4 C6 C5 25.2(4) . . . . ?
N3 C5 C6 N4 -52.4(4) . . . . ?
C18 O1 C16 C17 66.0(5) . . . . ?
Ti1 O1 C16 C17 -102.9(4) . . . . ?
C16 O1 C18 C19 43.0(6) . . . . ?
Ti1 O1 C18 C19 -149.4(4) . . . . ?
C38 B1 C20 C25 147.1(4) . . . . ?
C32 B1 C20 C25 33.4(5) . . . . ?
C26 B1 C20 C25 -90.8(4) . . . . ?
C38 B1 C20 C21 -38.6(5) . . . . ?
C32 B1 C20 C21 -152.3(4) . . . . ?
C26 B1 C20 C21 83.5(4) . . . . ?
C25 C20 C21 C22 -0.2(6) . . . . ?
B1 C20 C21 C22 -174.7(4) . . . . ?
C20 C21 C22 C23 0.3(6) . . . . ?
C20 C21 C22 Cl1 179.8(3) . . . . ?
C21 C22 C23 C24 -0.4(6) . . . . ?
Cl1 C22 C23 C24 -179.9(3) . . . . ?
C22 C23 C24 C25 0.3(6) . . . . ?
C22 C23 C24 Cl2 -178.3(3) . . . . ?
C21 C20 C25 C24 0.1(6) . . . . ?
B1 C20 C25 C24 174.7(4) . . . . ?
C23 C24 C25 C20 -0.2(6) . . . . ?
Cl2 C24 C25 C20 178.4(3) . . . . ?
C38 B1 C26 C27 32.1(5) . . . . ?
C32 B1 C26 C27 149.0(4) . . . . ?
C20 B1 C26 C27 -89.1(4) . . . . ?
C38 B1 C26 C31 -156.9(4) . . . . ?
C32 B1 C26 C31 -40.0(5) . . . . ?
C20 B1 C26 C31 81.8(4) . . . . ?
C31 C26 C27 C28 -0.9(6) . . . . ?
B1 C26 C27 C28 170.6(4) . . . . ?
C26 C27 C28 C29 0.2(6) . . . . ?
C26 C27 C28 Cl3 -179.8(3) . . . . ?
C27 C28 C29 C30 1.4(6) . . . . ?
Cl3 C28 C29 C30 -178.6(3) . . . . ?
C28 C29 C30 C31 -2.4(6) . . . . ?
C28 C29 C30 Cl4 178.9(3) . . . . ?
C29 C30 C31 C26 1.8(6) . . . . ?
Cl4 C30 C31 C26 -179.6(3) . . . . ?
C27 C26 C31 C30 -0.1(6) . . . . ?
B1 C26 C31 C30 -171.4(4) . . . . ?
C38 B1 C32 C37 97.4(4) . . . . ?
C20 B1 C32 C37 -142.9(4) . . . . ?
C26 B1 C32 C37 -25.5(6) . . . . ?
C38 B1 C32 C33 -72.4(4) . . . . ?
C20 B1 C32 C33 47.2(5) . . . . ?
C26 B1 C32 C33 164.6(3) . . . . ?
C37 C32 C33 C34 -1.2(6) . . . . ?
B1 C32 C33 C34 169.7(4) . . . . ?
C32 C33 C34 C35 1.1(6) . . . . ?
C32 C33 C34 Cl5 -177.9(3) . . . . ?
C33 C34 C35 C36 0.1(6) . . . . ?
Cl5 C34 C35 C36 179.0(3) . . . . ?
C34 C35 C36 C37 -1.1(6) . . . . ?
C34 C35 C36 Cl6 179.8(3) . . . . ?
C35 C36 C37 C32 1.0(6) . . . . ?
Cl6 C36 C37 C32 -179.9(3) . . . . ?
C33 C32 C37 C36 0.2(6) . . . . ?
B1 C32 C37 C36 -169.9(4) . . . . ?
C32 B1 C38 C43 87.2(4) . . . . ?
C20 B1 C38 C43 -32.2(5) . . . . ?
C26 B1 C38 C43 -148.6(4) . . . . ?
C32 B1 C38 C39 -84.9(4) . . . . ?
C20 B1 C38 C39 155.7(4) . . . . ?
C26 B1 C38 C39 39.3(5) . . . . ?
C43 C38 C39 C40 0.6(6) . . . . ?
B1 C38 C39 C40 173.1(4) . . . . ?
C38 C39 C40 C41 -1.0(6) . . . . ?
C38 C39 C40 Cl7 178.8(3) . . . . ?
C39 C40 C41 C42 -0.2(6) . . . . ?
Cl7 C40 C41 C42 180.0(3) . . . . ?
C40 C41 C42 C43 1.9(6) . . . . ?
C40 C41 C42 Cl8 179.9(3) . . . . ?
C41 C42 C43 C38 -2.4(6) . . . . ?
Cl8 C42 C43 C38 179.6(3) . . . . ?
C39 C38 C43 C42 1.1(6) . . . . ?
B1 C38 C43 C42 -171.5(4) . . . . ?
C58 Si6 N5 C44 -167.7(3) . . . . ?
C57 Si6 N5 C44 71.8(3) . . . . ?
C56 Si6 N5 C44 -49.2(3) . . . . ?
C58 Si6 N5 Ti2 -9.4(3) . . . . ?
C57 Si6 N5 Ti2 -129.9(3) . . . . ?
C56 Si6 N5 Ti2 109.0(3) . . . . ?
C55 Si5 N6 C46B -168.0(14) . . . . ?
C54 Si5 N6 C46B 68.5(14) . . . . ?
C53 Si5 N6 C46B -49.6(14) . . . . ?
C55 Si5 N6 C46A -163.2(4) . . . . ?
C54 Si5 N6 C46A 73.3(4) . . . . ?
C53 Si5 N6 C46A -44.8(4) . . . . ?
C55 Si5 N6 Ti2 -5.7(3) . . . . ?
C54 Si5 N6 Ti2 -129.3(2) . . . . ?
C53 Si5 N6 Ti2 112.7(3) . . . . ?
N5 Ti2 N6 C46B 107.1(17) . . . . ?
N7A Ti2 N6 C46B -33.4(17) . . . . ?
N7B Ti2 N6 C46B -35.5(18) . . . . ?
O2 Ti2 N6 C46B -144.6(17) . . . . ?
N8 Ti2 N6 C46B 36.2(17) . . . . ?
N5 Ti2 N6 C46A 106.5(4) . . . . ?
N7A Ti2 N6 C46A -33.9(4) . . . . ?
N7B Ti2 N6 C46A -36.1(7) . . . . ?
O2 Ti2 N6 C46A -145.2(4) . . . . ?
N8 Ti2 N6 C46A 35.6(4) . . . . ?
N5 Ti2 N6 Si5 -51.8(3) . . . . ?
N7A Ti2 N6 Si5 167.7(2) . . . . ?
N7B Ti2 N6 Si5 165.5(6) . . . . ?
O2 Ti2 N6 Si5 56.4(2) . . . . ?
N8 Ti2 N6 Si5 -122.7(2) . . . . ?
C50 Si4A N7A C48A -12.4(5) . . . . ?
C51 Si4A N7A C48A 109.5(4) . . . . ?
C52A Si4A N7A C48A -128.5(4) . . . . ?
C50 Si4A N7A Ti2 157.9(3) . . . . ?
C51 Si4A N7A Ti2 -80.2(4) . . . . ?
C52A Si4A N7A Ti2 41.8(4) . . . . ?
C51 Si4B N7B C48B -157.4(13) . . . . ?
C52B Si4B N7B C48B 67.7(17) . . . . ?
C50 Si4B N7B C48B -27.6(16) . . . . ?
C51 Si4B N7B Ti2 47.9(17) . . . . ?
C52B Si4B N7B Ti2 -87.0(14) . . . . ?
C50 Si4B N7B Ti2 177.7(10) . . . . ?
Si6 N5 C44 C45 102.6(3) . . . . ?
Ti2 N5 C44 C45 -60.4(4) . . . . ?
C47 N8 C45 C44 94.9(4) . . . . ?
C49 N8 C45 C44 -137.0(4) . . . . ?
Ti2 N8 C45 C44 -22.6(4) . . . . ?
N5 C44 C45 N8 51.5(4) . . . . ?
C46B N6 C46A C47 119(7) . . . . ?
Si5 N6 C46A C47 99.2(5) . . . . ?
Ti2 N6 C46A C47 -62.5(5) . . . . ?
C46A N6 C46B C47 -48(6) . . . . ?
Si5 N6 C46B C47 113.6(13) . . . . ?
Ti2 N6 C46B C47 -50(2) . . . . ?
C49 N8 C47 C46A 92.2(5) . . . . ?
C45 N8 C47 C46A -139.9(4) . . . . ?
Ti2 N8 C47 C46A -23.4(4) . . . . ?
C49 N8 C47 C46B 100.0(13) . . . . ?
C45 N8 C47 C46B -132.2(13) . . . . ?
Ti2 N8 C47 C46B -15.7(13) . . . . ?
N6 C46A C47 N8 52.5(6) . . . . ?
N6 C46A C47 C46B -82(7) . . . . ?
N6 C46B C47 N8 36(2) . . . . ?
N6 C46B C47 C46A 85(7) . . . . ?
Si4A N7A C48A C49 114.5(4) . . . . ?
Ti2 N7A C48A C49 -57.7(4) . . . . ?
Si4B N7B C48B C49 -110.8(15) . . . . ?
Ti2 N7B C48B C49 47(2) . . . . ?
N7B C48B C49 N8 -59.3(17) . . . . ?
N7B C48B C49 C48A 45.7(14) . . . . ?
C47 N8 C49 C48B -71.8(11) . . . . ?
C45 N8 C49 C48B 160.1(11) . . . . ?
Ti2 N8 C49 C48B 45.3(11) . . . . ?
C47 N8 C49 C48A -144.7(4) . . . . ?
C45 N8 C49 C48A 87.2(4) . . . . ?
Ti2 N8 C49 C48A -27.6(4) . . . . ?
N7A C48A C49 C48B -43.4(11) . . . . ?
N7A C48A C49 N8 54.4(5) . . . . ?
N7A Si4A C50 Si4B 57.0(6) . . . . ?
C51 Si4A C50 Si4B -64.3(6) . . . . ?
C52A Si4A C50 Si4B 176.1(6) . . . . ?
N7B Si4B C51 Si4A 60.4(10) . . . . ?
C52B Si4B C51 Si4A -166.4(12) . . . . ?
C50 Si4B C51 Si4A -67.3(5) . . . . ?
N7A Si4A C51 Si4B -50.9(6) . . . . ?
C50 Si4A C51 Si4B 73.6(6) . . . . ?
C52A Si4A C51 Si4B -171.5(6) . . . . ?
C61 O2 C59 C60 58.7(5) . . . . ?
Ti2 O2 C59 C60 -127.0(3) . . . . ?
C59 O2 C61 C62 47.2(5) . . . . ?
Ti2 O2 C61 C62 -127.9(4) . . . . ?
C81 B2 C63 C64 18.2(5) . . . . ?
C75 B2 C63 C64 -104.6(4) . . . . ?
C69 B2 C63 C64 133.1(4) . . . . ?
C81 B2 C63 C68 -168.2(3) . . . . ?
C75 B2 C63 C68 69.1(4) . . . . ?
C69 B2 C63 C68 -53.2(5) . . . . ?
C68 C63 C64 C65 0.4(6) . . . . ?
B2 C63 C64 C65 174.4(4) . . . . ?
C63 C64 C65 C66 0.0(6) . . . . ?
C63 C64 C65 Cl9 179.9(3) . . . . ?
C64 C65 C66 C67 -0.6(6) . . . . ?
Cl9 C65 C66 C67 179.5(3) . . . . ?
C65 C66 C67 C68 0.8(6) . . . . ?
C65 C66 C67 Cl10 -178.0(3) . . . . ?
C66 C67 C68 C63 -0.4(6) . . . . ?
Cl10 C67 C68 C63 178.4(3) . . . . ?
C64 C63 C68 C67 -0.2(6) . . . . ?
B2 C63 C68 C67 -174.3(4) . . . . ?
C63 B2 C69 C70 -13.8(5) . . . . ?
C81 B2 C69 C70 106.0(4) . . . . ?
C75 B2 C69 C70 -132.2(4) . . . . ?
C63 B2 C69 C74 175.7(3) . . . . ?
C81 B2 C69 C74 -64.5(4) . . . . ?
C75 B2 C69 C74 57.2(5) . . . . ?
C74 C69 C70 C71 1.2(6) . . . . ?
B2 C69 C70 C71 -169.5(4) . . . . ?
C69 C70 C71 C72 -1.7(6) . . . . ?
C69 C70 C71 Cl11 179.6(3) . . . . ?
C70 C71 C72 C73 1.1(6) . . . . ?
Cl11 C71 C72 C73 179.8(3) . . . . ?
C71 C72 C73 C74 -0.1(6) . . . . ?
C71 C72 C73 Cl12 178.5(3) . . . . ?
C72 C73 C74 C69 -0.3(6) . . . . ?
Cl12 C73 C74 C69 -178.9(3) . . . . ?
C70 C69 C74 C73 -0.2(6) . . . . ?
B2 C69 C74 C73 171.1(4) . . . . ?
C63 B2 C75 C80 -104.8(4) . . . . ?
C81 B2 C75 C80 134.0(4) . . . . ?
C69 B2 C75 C80 18.7(5) . . . . ?
C63 B2 C75 C76 69.7(4) . . . . ?
C81 B2 C75 C76 -51.4(5) . . . . ?
C69 B2 C75 C76 -166.8(3) . . . . ?
C80 C75 C76 C77 -2.4(6) . . . . ?
B2 C75 C76 C77 -177.4(4) . . . . ?
C75 C76 C77 C78 3.3(6) . . . . ?
C75 C76 C77 Cl14 -174.4(3) . . . . ?
C76 C77 C78 C79 -0.6(6) . . . . ?
Cl14 C77 C78 C79 177.2(3) . . . . ?
C77 C78 C79 C80 -2.9(6) . . . . ?
C77 C78 C79 Cl13 178.9(3) . . . . ?
C78 C79 C80 C75 3.8(6) . . . . ?
Cl13 C79 C80 C75 -178.1(3) . . . . ?
C76 C75 C80 C79 -1.1(6) . . . . ?
B2 C75 C80 C79 173.7(4) . . . . ?
C63 B2 C81 C82 -124.6(4) . . . . ?
C75 B2 C81 C82 -6.8(6) . . . . ?
C69 B2 C81 C82 113.8(4) . . . . ?
C63 B2 C81 C86 58.6(5) . . . . ?
C75 B2 C81 C86 176.4(3) . . . . ?
C69 B2 C81 C86 -63.0(4) . . . . ?
C86 C81 C82 C83 -1.4(6) . . . . ?
B2 C81 C82 C83 -178.3(4) . . . . ?
C81 C82 C83 C84 1.0(6) . . . . ?
C81 C82 C83 Cl15 178.9(3) . . . . ?
C82 C83 C84 C85 0.1(6) . . . . ?
Cl15 C83 C84 C85 -177.8(3) . . . . ?
C83 C84 C85 C86 -0.8(6) . . . . ?
C83 C84 C85 Cl16 178.8(3) . . . . ?
C84 C85 C86 C81 0.5(6) . . . . ?
Cl16 C85 C86 C81 -179.2(3) . . . . ?
C82 C81 C86 C85 0.6(6) . . . . ?
B2 C81 C86 C85 177.8(4) . . . . ?

_refine_diff_density_max         0.546
_refine_diff_density_min         -0.395
_refine_diff_density_rms         0.064

_shelxl_version_number           2013-4

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: diethyl ether'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_10
_database_code_depnum_ccdc_archive 'CCDC 1586686'
_audit_update_record             
;
2017-11-20 deposited with the CCDC.
2018-01-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C31 H79 N8 O2 Si6 Ti2, C24 B F20'
_chemical_formula_sum            'C55 H79 B F20 N8 O2 Si6 Ti2'
_chemical_formula_weight         1539.41

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2776 0.4457 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.2553(7)
_cell_length_b                   27.0488(17)
_cell_length_c                   23.3434(15)
_cell_angle_alpha                90
_cell_angle_beta                 91.2981(13)
_cell_angle_gamma                90
_cell_volume                     7104.9(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    4568
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      21.38

_exptl_crystal_description       rod
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.439
_exptl_crystal_F_000             3176
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    0.423
_shelx_estimated_absorpt_T_min   0.883
_shelx_estimated_absorpt_T_max   0.935
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.814
_exptl_absorpt_correction_T_max  1.161
_exptl_absorpt_process_details   'Mulabs Platon'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         microsource
_diffrn_radiation_monochromator  'multilayer optics'
_diffrn_measurement_device_type  'Bruker APEX-I CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            77161
_diffrn_reflns_av_unetI/netI     0.1032
_diffrn_reflns_av_R_equivalents  0.1193
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.152
_diffrn_reflns_theta_max         25.049
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.975
_reflns_number_total             12551
_reflns_number_gt                8172
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker SMART (2001)'
_computing_cell_refinement       'Bruker SMART (2001)'
_computing_data_reduction        'Bruker SAINT+ (1999)'
_computing_structure_solution    'SIR-92 (Altomare 1992)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'ORTEP-III (Farrugia, 1999)'

_refine_special_details          
;
 All hydrogen atoms were included in calculated positions and 
 were treated as riding. Only the hydrogen atoms H1 was refined
 in its position. This hydrogen atom was also clearly located
 in a difference Fourier map. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     'w=1/[σ²(Fo²)] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12551
_refine_ls_number_parameters     869
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0655
_refine_ls_R_factor_gt           0.0388
_refine_ls_wR_factor_ref         0.0688
_refine_ls_wR_factor_gt          0.0623
_refine_ls_goodness_of_fit_ref   0.797
_refine_ls_restrained_S_all      0.797
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ti1 Ti 0.11411(5) 0.62373(2) 0.16880(2) 0.01607(13) Uani 1 1 d . . . . .
Ti2 Ti 0.18565(5) 0.46371(2) 0.35148(2) 0.01529(13) Uani 1 1 d . . . . .
Si1 Si 0.05800(7) 0.69023(3) 0.28441(4) 0.0190(2) Uani 1 1 d . . . . .
Si2 Si 0.38552(8) 0.59327(3) 0.13409(4) 0.0211(2) Uani 1 1 d . . . . .
Si3 Si -0.09813(8) 0.56101(3) 0.10250(4) 0.0233(2) Uani 1 1 d . . . . .
Si4 Si -0.08513(7) 0.42797(3) 0.31947(4) 0.0207(2) Uani 1 1 d . . . . .
Si5 Si 0.38987(8) 0.42744(3) 0.26179(4) 0.0207(2) Uani 1 1 d . . . . .
Si6 Si 0.24543(7) 0.55852(3) 0.43515(4) 0.0190(2) Uani 1 1 d . . . . .
O1 O 0.13012(17) 0.56710(7) 0.22287(8) 0.0210(5) Uani 1 1 d . . . . .
O2 O 0.13519(17) 0.51288(7) 0.29323(8) 0.0209(5) Uani 1 1 d . . . . .
N1 N 0.13134(19) 0.67812(8) 0.22108(9) 0.0156(6) Uani 1 1 d . . . . .
N2 N 0.23962(19) 0.61183(8) 0.11743(9) 0.0160(6) Uani 1 1 d . . . . .
N3 N -0.03928(19) 0.61426(8) 0.13493(9) 0.0160(6) Uani 1 1 d . . . . .
N4 N 0.0987(2) 0.69159(8) 0.10775(9) 0.0167(6) Uani 1 1 d . . . . .
N5 N 0.0618(2) 0.41590(8) 0.33968(9) 0.0174(6) Uani 1 1 d . . . . .
N6 N 0.34051(19) 0.44424(8) 0.32967(9) 0.0158(6) Uani 1 1 d . . . . .
N7 N 0.18165(19) 0.50094(8) 0.42105(9) 0.0150(6) Uani 1 1 d . . . . .
N8 N 0.2318(2) 0.40381(8) 0.42067(9) 0.0177(6) Uani 1 1 d . . . . .
C1 C 0.0827(3) 0.53573(12) 0.25387(14) 0.0230(8) Uani 1 1 d . . . . .
H1 H 0.003(2) 0.5302(10) 0.2495(12) 0.034(10) Uiso 1 1 d . . . . .
C2 C 0.1674(2) 0.70427(10) 0.34289(12) 0.0246(8) Uani 1 1 d . . . . .
H2A H 0.2370 0.6829 0.3392 0.037 Uiso 1 1 calc R U . . .
H2B H 0.1310 0.6984 0.3800 0.037 Uiso 1 1 calc R U . . .
H2C H 0.1919 0.7390 0.3403 0.037 Uiso 1 1 calc R U . . .
C3 C -0.0322(2) 0.63537(10) 0.30484(12) 0.0235(8) Uani 1 1 d . . . . .
H3A H -0.0759 0.6229 0.2710 0.035 Uiso 1 1 calc R U . . .
H3B H -0.0886 0.6450 0.3342 0.035 Uiso 1 1 calc R U . . .
H3C H 0.0205 0.6094 0.3200 0.035 Uiso 1 1 calc R U . . .
C4 C -0.0433(2) 0.74436(10) 0.27458(12) 0.0253(8) Uani 1 1 d . . . . .
H4A H 0.0034 0.7736 0.2648 0.038 Uiso 1 1 calc R U . . .
H4B H -0.0853 0.7505 0.3102 0.038 Uiso 1 1 calc R U . . .
H4C H -0.1011 0.7374 0.2436 0.038 Uiso 1 1 calc R U . . .
C5 C 0.4041(3) 0.58822(10) 0.21296(12) 0.0273(8) Uani 1 1 d . . . . .
H5A H 0.3780 0.6190 0.2309 0.041 Uiso 1 1 calc R U . . .
H5B H 0.4880 0.5824 0.2229 0.041 Uiso 1 1 calc R U . . .
H5C H 0.3562 0.5606 0.2268 0.041 Uiso 1 1 calc R U . . .
C6 C 0.4183(3) 0.53389(10) 0.09765(13) 0.0298(8) Uani 1 1 d . . . . .
H6A H 0.3610 0.5088 0.1093 0.045 Uiso 1 1 calc R U . . .
H6B H 0.4989 0.5231 0.1083 0.045 Uiso 1 1 calc R U . . .
H6C H 0.4122 0.5385 0.0560 0.045 Uiso 1 1 calc R U . . .
C7 C 0.4916(2) 0.64153(10) 0.11012(13) 0.0307(8) Uani 1 1 d . . . . .
H7A H 0.4738 0.6500 0.0700 0.046 Uiso 1 1 calc R U . . .
H7B H 0.5730 0.6289 0.1137 0.046 Uiso 1 1 calc R U . . .
H7C H 0.4837 0.6711 0.1340 0.046 Uiso 1 1 calc R U . . .
C8 C -0.2270(2) 0.53795(10) 0.14295(13) 0.0327(9) Uani 1 1 d . . . . .
H8A H -0.2013 0.5299 0.1823 0.049 Uiso 1 1 calc R U . . .
H8B H -0.2590 0.5082 0.1243 0.049 Uiso 1 1 calc R U . . .
H8C H -0.2886 0.5635 0.1437 0.049 Uiso 1 1 calc R U . . .
C9 C -0.1495(3) 0.57450(11) 0.02745(13) 0.0437(10) Uani 1 1 d . . . . .
H9A H -0.2124 0.5995 0.0279 0.066 Uiso 1 1 calc R U . . .
H9B H -0.1804 0.5442 0.0097 0.066 Uiso 1 1 calc R U . . .
H9C H -0.0826 0.5869 0.0054 0.066 Uiso 1 1 calc R U . . .
C10 C 0.0198(3) 0.51263(10) 0.10006(13) 0.0309(8) Uani 1 1 d . . . . .
H10A H 0.0886 0.5256 0.0800 0.046 Uiso 1 1 calc R U . . .
H10B H -0.0111 0.4835 0.0797 0.046 Uiso 1 1 calc R U . . .
H10C H 0.0439 0.5034 0.1392 0.046 Uiso 1 1 calc R U . . .
C11 C 0.1915(3) 0.72145(10) 0.19572(12) 0.0214(7) Uani 1 1 d . . . . .
H11A H 0.2731 0.7126 0.1844 0.026 Uiso 1 1 calc R U . . .
H11B H 0.1964 0.7489 0.2237 0.026 Uiso 1 1 calc R U . . .
C12 C 0.1169(3) 0.73637(10) 0.14359(12) 0.0219(7) Uani 1 1 d . . . . .
H12A H 0.0395 0.7497 0.1556 0.026 Uiso 1 1 calc R U . . .
H12B H 0.1583 0.7622 0.1216 0.026 Uiso 1 1 calc R U . . .
C13 C 0.2181(3) 0.63113(10) 0.05909(12) 0.0215(7) Uani 1 1 d . . . . .
H13A H 0.1489 0.6144 0.0407 0.026 Uiso 1 1 calc R U . . .
H13B H 0.2885 0.6256 0.0353 0.026 Uiso 1 1 calc R U . . .
C14 C 0.1939(2) 0.68618(10) 0.06533(12) 0.0207(7) Uani 1 1 d . . . . .
H14A H 0.2667 0.7036 0.0788 0.025 Uiso 1 1 calc R U . . .
H14B H 0.1680 0.7004 0.0280 0.025 Uiso 1 1 calc R U . . .
C15 C -0.1012(2) 0.66159(10) 0.12200(12) 0.0216(7) Uani 1 1 d . . . . .
H15A H -0.1127 0.6807 0.1576 0.026 Uiso 1 1 calc R U . . .
H15B H -0.1800 0.6552 0.1037 0.026 Uiso 1 1 calc R U . . .
C16 C -0.0216(2) 0.68995(10) 0.08120(12) 0.0226(7) Uani 1 1 d . . . . .
H16A H -0.0196 0.6730 0.0436 0.027 Uiso 1 1 calc R U . . .
H16B H -0.0524 0.7239 0.0752 0.027 Uiso 1 1 calc R U . . .
C17 C -0.1297(3) 0.48933(10) 0.34885(12) 0.0291(8) Uani 1 1 d . . . . .
H17A H -0.1326 0.4874 0.3907 0.044 Uiso 1 1 calc R U . . .
H17B H -0.2084 0.4984 0.3333 0.044 Uiso 1 1 calc R U . . .
H17C H -0.0716 0.5144 0.3379 0.044 Uiso 1 1 calc R U . . .
C18 C -0.1046(3) 0.42594(11) 0.24018(12) 0.0328(9) Uani 1 1 d . . . . .
H18A H -0.0468 0.4480 0.2226 0.049 Uiso 1 1 calc R U . . .
H18B H -0.1853 0.4366 0.2294 0.049 Uiso 1 1 calc R U . . .
H18C H -0.0921 0.3921 0.2267 0.049 Uiso 1 1 calc R U . . .
C19 C -0.1876(3) 0.38088(11) 0.34996(15) 0.0463(10) Uani 1 1 d . . . . .
H19A H -0.1761 0.3491 0.3307 0.069 Uiso 1 1 calc R U . . .
H19B H -0.2701 0.3917 0.3441 0.069 Uiso 1 1 calc R U . . .
H19C H -0.1704 0.3771 0.3911 0.069 Uiso 1 1 calc R U . . .
C20 C 0.5327(2) 0.45917(11) 0.24720(13) 0.0306(8) Uani 1 1 d . . . . .
H20A H 0.5219 0.4950 0.2503 0.046 Uiso 1 1 calc R U . . .
H20B H 0.5580 0.4509 0.2085 0.046 Uiso 1 1 calc R U . . .
H20C H 0.5935 0.4483 0.2752 0.046 Uiso 1 1 calc R U . . .
C21 C 0.2743(2) 0.44425(10) 0.20729(11) 0.0230(8) Uani 1 1 d . . . . .
H21A H 0.1987 0.4288 0.2172 0.035 Uiso 1 1 calc R U . . .
H21B H 0.2983 0.4325 0.1696 0.035 Uiso 1 1 calc R U . . .
H21C H 0.2648 0.4803 0.2063 0.035 Uiso 1 1 calc R U . . .
C22 C 0.4168(3) 0.35951(10) 0.25856(12) 0.0297(8) Uani 1 1 d . . . . .
H22A H 0.4798 0.3505 0.2863 0.045 Uiso 1 1 calc R U . . .
H22B H 0.4410 0.3504 0.2199 0.045 Uiso 1 1 calc R U . . .
H22C H 0.3436 0.3419 0.2678 0.045 Uiso 1 1 calc R U . . .
C23 C 0.3183(2) 0.58104(10) 0.36943(12) 0.0238(8) Uani 1 1 d . . . . .
H23A H 0.3746 0.5561 0.3563 0.036 Uiso 1 1 calc R U . . .
H23B H 0.3608 0.6119 0.3780 0.036 Uiso 1 1 calc R U . . .
H23C H 0.2578 0.5870 0.3394 0.036 Uiso 1 1 calc R U . . .
C24 C 0.3614(3) 0.55360(11) 0.49339(12) 0.0298(8) Uani 1 1 d . . . . .
H24A H 0.3261 0.5397 0.5278 0.045 Uiso 1 1 calc R U . . .
H24B H 0.3934 0.5865 0.5021 0.045 Uiso 1 1 calc R U . . .
H24C H 0.4258 0.5320 0.4808 0.045 Uiso 1 1 calc R U . . .
C25 C 0.1287(2) 0.60180(10) 0.45967(12) 0.0249(8) Uani 1 1 d . . . . .
H25A H 0.0636 0.6030 0.4311 0.037 Uiso 1 1 calc R U . . .
H25B H 0.1627 0.6349 0.4645 0.037 Uiso 1 1 calc R U . . .
H25C H 0.0981 0.5903 0.4963 0.037 Uiso 1 1 calc R U . . .
C26 C 0.0975(3) 0.36423(10) 0.35289(12) 0.0234(8) Uani 1 1 d . . . . .
H26A H 0.1608 0.3533 0.3270 0.028 Uiso 1 1 calc R U . . .
H26B H 0.0287 0.3417 0.3480 0.028 Uiso 1 1 calc R U . . .
C27 C 0.1422(3) 0.36386(10) 0.41421(12) 0.0240(8) Uani 1 1 d . . . . .
H27A H 0.0756 0.3696 0.4404 0.029 Uiso 1 1 calc R U . . .
H27B H 0.1786 0.3315 0.4237 0.029 Uiso 1 1 calc R U . . .
C28 C 0.4184(2) 0.42797(10) 0.37827(12) 0.0223(7) Uani 1 1 d . . . . .
H28A H 0.4332 0.4557 0.4052 0.027 Uiso 1 1 calc R U . . .
H28B H 0.4957 0.4162 0.3641 0.027 Uiso 1 1 calc R U . . .
C29 C 0.3533(2) 0.38638(10) 0.40776(12) 0.0221(8) Uani 1 1 d . . . . .
H29A H 0.3489 0.3570 0.3825 0.027 Uiso 1 1 calc R U . . .
H29B H 0.3961 0.3770 0.4436 0.027 Uiso 1 1 calc R U . . .
C30 C 0.1419(3) 0.47213(10) 0.47090(12) 0.0213(7) Uani 1 1 d . . . . .
H30A H 0.0594 0.4603 0.4644 0.026 Uiso 1 1 calc R U . . .
H30B H 0.1445 0.4928 0.5059 0.026 Uiso 1 1 calc R U . . .
C31 C 0.2268(3) 0.42859(10) 0.47729(11) 0.0214(7) Uani 1 1 d . . . . .
H31A H 0.3068 0.4403 0.4894 0.026 Uiso 1 1 calc R U . . .
H31B H 0.1979 0.4053 0.5065 0.026 Uiso 1 1 calc R U . . .
F1 F 0.39977(14) 0.15488(5) 0.52671(7) 0.0231(4) Uani 1 1 d . . . . .
F2 F 0.56040(15) 0.08407(6) 0.54556(7) 0.0304(5) Uani 1 1 d . . . . .
F3 F 0.73075(15) 0.09502(6) 0.62916(7) 0.0332(5) Uani 1 1 d . . . . .
F4 F 0.73211(14) 0.17786(6) 0.69564(7) 0.0305(5) Uani 1 1 d . . . . .
F5 F 0.57492(13) 0.24930(5) 0.67736(6) 0.0217(4) Uani 1 1 d . . . . .
F6 F 0.33784(14) 0.24726(6) 0.70063(6) 0.0230(4) Uani 1 1 d . . . . .
F7 F 0.30353(14) 0.32379(6) 0.77095(7) 0.0290(4) Uani 1 1 d . . . . .
F8 F 0.31428(14) 0.41792(6) 0.73076(7) 0.0293(4) Uani 1 1 d . . . . .
F9 F 0.37151(14) 0.43417(6) 0.61973(7) 0.0272(4) Uani 1 1 d . . . . .
F10 F 0.40957(14) 0.35981(5) 0.54979(6) 0.0220(4) Uani 1 1 d . . . . .
F11 F 0.27526(14) 0.15498(5) 0.63081(7) 0.0253(4) Uani 1 1 d . . . . .
F12 F 0.04881(14) 0.13038(6) 0.62693(7) 0.0309(5) Uani 1 1 d . . . . .
F13 F -0.11588(14) 0.18959(6) 0.57496(7) 0.0277(4) Uani 1 1 d . . . . .
F14 F -0.04441(14) 0.27614(6) 0.52540(7) 0.0239(4) Uani 1 1 d . . . . .
F15 F 0.18286(13) 0.30320(5) 0.53132(6) 0.0210(4) Uani 1 1 d . . . . .
F16 F 0.27026(13) 0.23154(5) 0.45834(6) 0.0208(4) Uani 1 1 d . . . . .
F17 F 0.37160(14) 0.25239(6) 0.36114(6) 0.0244(4) Uani 1 1 d . . . . .
F18 F 0.59643(14) 0.29070(6) 0.35920(7) 0.0263(4) Uani 1 1 d . . . . .
F19 F 0.71262(14) 0.31074(6) 0.45982(7) 0.0251(4) Uani 1 1 d . . . . .
F20 F 0.60903(13) 0.29415(5) 0.55928(6) 0.0204(4) Uani 1 1 d . . . . .
B1 B 0.3830(3) 0.24935(12) 0.57970(14) 0.0152(8) Uani 1 1 d . . . . .
C32 C 0.4783(2) 0.20632(10) 0.60046(12) 0.0152(7) Uani 1 1 d . . . . .
C33 C 0.4816(3) 0.16256(10) 0.56914(12) 0.0180(7) Uani 1 1 d . . . . .
C34 C 0.5632(3) 0.12537(10) 0.57806(12) 0.0206(7) Uani 1 1 d . . . . .
C35 C 0.6488(3) 0.13054(11) 0.62036(13) 0.0213(7) Uani 1 1 d . . . . .
C36 C 0.6489(3) 0.17267(11) 0.65311(12) 0.0199(7) Uani 1 1 d . . . . .
C37 C 0.5658(3) 0.20901(10) 0.64246(12) 0.0172(7) Uani 1 1 d . . . . .
C38 C 0.3785(2) 0.29850(10) 0.62155(12) 0.0144(7) Uani 1 1 d . . . . .
C39 C 0.3499(2) 0.29341(10) 0.67888(12) 0.0183(7) Uani 1 1 d . . . . .
C40 C 0.3312(2) 0.33181(11) 0.71594(12) 0.0197(7) Uani 1 1 d . . . . .
C41 C 0.3379(2) 0.37951(11) 0.69611(13) 0.0208(7) Uani 1 1 d . . . . .
C42 C 0.3653(2) 0.38743(10) 0.64004(13) 0.0194(7) Uani 1 1 d . . . . .
C43 C 0.3843(2) 0.34758(10) 0.60451(12) 0.0172(7) Uani 1 1 d . . . . .
C44 C 0.2437(2) 0.22992(10) 0.57918(11) 0.0154(7) Uani 1 1 d . . . . .
C45 C 0.2006(3) 0.18690(10) 0.60343(12) 0.0182(7) Uani 1 1 d . . . . .
C46 C 0.0833(3) 0.17276(10) 0.60204(12) 0.0193(7) Uani 1 1 d . . . . .
C47 C -0.0006(2) 0.20291(11) 0.57641(12) 0.0195(7) Uani 1 1 d . . . . .
C48 C 0.0363(3) 0.24663(10) 0.55254(12) 0.0176(7) Uani 1 1 d . . . . .
C49 C 0.1534(3) 0.25903(10) 0.55536(12) 0.0167(7) Uani 1 1 d . . . . .
C50 C 0.4328(2) 0.26260(9) 0.51541(12) 0.0140(7) Uani 1 1 d . . . . .
C51 C 0.3795(2) 0.25280(10) 0.46246(12) 0.0156(7) Uani 1 1 d . . . . .
C52 C 0.4310(3) 0.26225(10) 0.41061(12) 0.0170(7) Uani 1 1 d . . . . .
C53 C 0.5426(3) 0.28168(10) 0.40930(12) 0.0168(7) Uani 1 1 d . . . . .
C54 C 0.6016(2) 0.29182(10) 0.46027(12) 0.0163(7) Uani 1 1 d . . . . .
C55 C 0.5456(2) 0.28252(10) 0.51091(12) 0.0148(7) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ti1 N3 1.900(2) . ?
Ti1 N2 1.901(2) . ?
Ti1 N1 1.919(2) . ?
Ti1 O1 1.9902(19) . ?
Ti1 N4 2.328(2) . ?
Ti2 N6 1.901(2) . ?
Ti2 N7 1.912(2) . ?
Ti2 N5 1.916(2) . ?
Ti2 O2 1.9762(19) . ?
Ti2 N8 2.338(2) . ?
Si1 N1 1.740(2) . ?
Si1 C2 1.857(3) . ?
Si1 C3 1.866(3) . ?
Si1 C4 1.867(3) . ?
Si2 N2 1.752(2) . ?
Si2 C5 1.853(3) . ?
Si2 C6 1.858(3) . ?
Si2 C7 1.863(3) . ?
Si3 N3 1.750(2) . ?
Si3 C8 1.856(3) . ?
Si3 C10 1.866(3) . ?
Si3 C9 1.869(3) . ?
Si4 N5 1.741(2) . ?
Si4 C18 1.860(3) . ?
Si4 C17 1.869(3) . ?
Si4 C19 1.870(3) . ?
Si5 N6 1.751(2) . ?
Si5 C21 1.855(3) . ?
Si5 C20 1.861(3) . ?
Si5 C22 1.864(3) . ?
Si6 N7 1.743(2) . ?
Si6 C23 1.858(3) . ?
Si6 C25 1.860(3) . ?
Si6 C24 1.868(3) . ?
O1 C1 1.243(3) . ?
O2 C1 1.245(3) . ?
N1 C11 1.484(3) . ?
N2 C13 1.473(3) . ?
N3 C15 1.485(3) . ?
N4 C16 1.477(3) . ?
N4 C14 1.482(3) . ?
N4 C12 1.484(3) . ?
N5 C26 1.484(3) . ?
N6 C28 1.485(3) . ?
N7 C30 1.478(3) . ?
N8 C27 1.484(3) . ?
N8 C29 1.484(3) . ?
N8 C31 1.484(3) . ?
C1 H1 0.92(3) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.518(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.522(3) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.529(4) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.507(4) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.516(4) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.522(3) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
F1 C33 1.353(3) . ?
F2 C34 1.350(3) . ?
F3 C35 1.345(3) . ?
F4 C36 1.357(3) . ?
F5 C37 1.363(3) . ?
F6 C39 1.355(3) . ?
F7 C40 1.346(3) . ?
F8 C41 1.347(3) . ?
F9 C42 1.352(3) . ?
F10 C43 1.356(3) . ?
F11 C45 1.355(3) . ?
F12 C46 1.346(3) . ?
F13 C47 1.347(3) . ?
F14 C48 1.356(3) . ?
F15 C49 1.364(3) . ?
F16 C51 1.358(3) . ?
F17 C52 1.348(3) . ?
F18 C53 1.352(3) . ?
F19 C54 1.351(3) . ?
F20 C55 1.359(3) . ?
B1 C32 1.648(4) . ?
B1 C38 1.651(4) . ?
B1 C44 1.653(4) . ?
B1 C50 1.653(4) . ?
C32 C37 1.376(4) . ?
C32 C33 1.392(4) . ?
C33 C34 1.375(4) . ?
C34 C35 1.371(4) . ?
C35 C36 1.372(4) . ?
C36 C37 1.375(4) . ?
C38 C43 1.388(4) . ?
C38 C39 1.391(4) . ?
C39 C40 1.371(4) . ?
C40 C41 1.373(4) . ?
C41 C42 1.368(4) . ?
C42 C43 1.380(4) . ?
C44 C45 1.387(4) . ?
C44 C49 1.392(4) . ?
C45 C46 1.374(4) . ?
C46 C47 1.374(4) . ?
C47 C48 1.375(4) . ?
C48 C49 1.360(4) . ?
C50 C55 1.386(4) . ?
C50 C51 1.387(4) . ?
C51 C52 1.378(4) . ?
C52 C53 1.362(4) . ?
C53 C54 1.377(4) . ?
C54 C55 1.375(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Ti1 N2 113.32(10) . . ?
N3 Ti1 N1 116.48(9) . . ?
N2 Ti1 N1 117.72(9) . . ?
N3 Ti1 O1 103.21(9) . . ?
N2 Ti1 O1 102.23(9) . . ?
N1 Ti1 O1 100.39(9) . . ?
N3 Ti1 N4 78.29(8) . . ?
N2 Ti1 N4 78.08(9) . . ?
N1 Ti1 N4 77.86(9) . . ?
O1 Ti1 N4 178.11(8) . . ?
N6 Ti2 N7 114.37(10) . . ?
N6 Ti2 N5 116.28(10) . . ?
N7 Ti2 N5 116.51(10) . . ?
N6 Ti2 O2 104.66(9) . . ?
N7 Ti2 O2 102.58(9) . . ?
N5 Ti2 O2 99.13(9) . . ?
N6 Ti2 N8 78.60(9) . . ?
N7 Ti2 N8 77.72(8) . . ?
N5 Ti2 N8 77.36(9) . . ?
O2 Ti2 N8 176.08(9) . . ?
N1 Si1 C2 110.10(12) . . ?
N1 Si1 C3 109.80(12) . . ?
C2 Si1 C3 109.28(13) . . ?
N1 Si1 C4 110.07(12) . . ?
C2 Si1 C4 108.84(13) . . ?
C3 Si1 C4 108.72(13) . . ?
N2 Si2 C5 109.02(12) . . ?
N2 Si2 C6 109.92(12) . . ?
C5 Si2 C6 111.83(13) . . ?
N2 Si2 C7 109.64(12) . . ?
C5 Si2 C7 106.93(14) . . ?
C6 Si2 C7 109.45(14) . . ?
N3 Si3 C8 110.42(12) . . ?
N3 Si3 C10 109.14(12) . . ?
C8 Si3 C10 110.16(14) . . ?
N3 Si3 C9 110.53(13) . . ?
C8 Si3 C9 108.29(15) . . ?
C10 Si3 C9 108.27(14) . . ?
N5 Si4 C18 110.74(13) . . ?
N5 Si4 C17 109.19(12) . . ?
C18 Si4 C17 111.39(13) . . ?
N5 Si4 C19 111.09(13) . . ?
C18 Si4 C19 107.38(15) . . ?
C17 Si4 C19 106.99(15) . . ?
N6 Si5 C21 108.96(12) . . ?
N6 Si5 C20 109.82(13) . . ?
C21 Si5 C20 110.91(13) . . ?
N6 Si5 C22 110.34(12) . . ?
C21 Si5 C22 109.02(13) . . ?
C20 Si5 C22 107.78(14) . . ?
N7 Si6 C23 108.93(12) . . ?
N7 Si6 C25 109.25(12) . . ?
C23 Si6 C25 112.08(13) . . ?
N7 Si6 C24 110.60(12) . . ?
C23 Si6 C24 108.05(14) . . ?
C25 Si6 C24 107.94(13) . . ?
C1 O1 Ti1 149.4(2) . . ?
C1 O2 Ti2 165.0(2) . . ?
C11 N1 Si1 114.84(18) . . ?
C11 N1 Ti1 113.10(17) . . ?
Si1 N1 Ti1 129.90(12) . . ?
C13 N2 Si2 116.12(18) . . ?
C13 N2 Ti1 114.47(17) . . ?
Si2 N2 Ti1 127.91(13) . . ?
C15 N3 Si3 116.74(18) . . ?
C15 N3 Ti1 112.73(17) . . ?
Si3 N3 Ti1 128.48(13) . . ?
C16 N4 C14 112.7(2) . . ?
C16 N4 C12 112.0(2) . . ?
C14 N4 C12 111.4(2) . . ?
C16 N4 Ti1 106.74(16) . . ?
C14 N4 Ti1 106.63(15) . . ?
C12 N4 Ti1 106.92(16) . . ?
C26 N5 Si4 118.92(18) . . ?
C26 N5 Ti2 114.41(17) . . ?
Si4 N5 Ti2 126.57(12) . . ?
C28 N6 Si5 114.88(18) . . ?
C28 N6 Ti2 113.98(17) . . ?
Si5 N6 Ti2 128.74(13) . . ?
C30 N7 Si6 116.93(18) . . ?
C30 N7 Ti2 113.85(16) . . ?
Si6 N7 Ti2 127.84(13) . . ?
C27 N8 C29 112.1(2) . . ?
C27 N8 C31 112.3(2) . . ?
C29 N8 C31 112.2(2) . . ?
C27 N8 Ti2 107.14(16) . . ?
C29 N8 Ti2 105.73(16) . . ?
C31 N8 Ti2 106.86(15) . . ?
O1 C1 O2 124.5(3) . . ?
O1 C1 H1 118.7(18) . . ?
O2 C1 H1 116.7(18) . . ?
Si1 C2 H2A 109.5 . . ?
Si1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
Si1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
Si1 C3 H3A 109.5 . . ?
Si1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
Si1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
Si1 C4 H4A 109.5 . . ?
Si1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
Si1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
Si2 C5 H5A 109.5 . . ?
Si2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
Si2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
Si2 C6 H6A 109.5 . . ?
Si2 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
Si2 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Si2 C7 H7A 109.5 . . ?
Si2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
Si2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Si3 C8 H8A 109.5 . . ?
Si3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
Si3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Si3 C9 H9A 109.5 . . ?
Si3 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
Si3 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Si3 C10 H10A 109.5 . . ?
Si3 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
Si3 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N1 C11 C12 106.3(2) . . ?
N1 C11 H11A 110.5 . . ?
C12 C11 H11A 110.5 . . ?
N1 C11 H11B 110.5 . . ?
C12 C11 H11B 110.5 . . ?
H11A C11 H11B 108.7 . . ?
N4 C12 C11 107.6(2) . . ?
N4 C12 H12A 110.2 . . ?
C11 C12 H12A 110.2 . . ?
N4 C12 H12B 110.2 . . ?
C11 C12 H12B 110.2 . . ?
H12A C12 H12B 108.5 . . ?
N2 C13 C14 106.5(2) . . ?
N2 C13 H13A 110.4 . . ?
C14 C13 H13A 110.4 . . ?
N2 C13 H13B 110.4 . . ?
C14 C13 H13B 110.4 . . ?
H13A C13 H13B 108.6 . . ?
N4 C14 C13 107.1(2) . . ?
N4 C14 H14A 110.3 . . ?
C13 C14 H14A 110.3 . . ?
N4 C14 H14B 110.3 . . ?
C13 C14 H14B 110.3 . . ?
H14A C14 H14B 108.5 . . ?
N3 C15 C16 106.3(2) . . ?
N3 C15 H15A 110.5 . . ?
C16 C15 H15A 110.5 . . ?
N3 C15 H15B 110.5 . . ?
C16 C15 H15B 110.5 . . ?
H15A C15 H15B 108.7 . . ?
N4 C16 C15 107.4(2) . . ?
N4 C16 H16A 110.2 . . ?
C15 C16 H16A 110.2 . . ?
N4 C16 H16B 110.2 . . ?
C15 C16 H16B 110.2 . . ?
H16A C16 H16B 108.5 . . ?
Si4 C17 H17A 109.5 . . ?
Si4 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
Si4 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si4 C18 H18A 109.5 . . ?
Si4 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
Si4 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Si4 C19 H19A 109.5 . . ?
Si4 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
Si4 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Si5 C20 H20A 109.5 . . ?
Si5 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
Si5 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si5 C21 H21A 109.5 . . ?
Si5 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
Si5 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si5 C22 H22A 109.5 . . ?
Si5 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
Si5 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Si6 C23 H23A 109.5 . . ?
Si6 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
Si6 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Si6 C24 H24A 109.5 . . ?
Si6 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
Si6 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Si6 C25 H25A 109.5 . . ?
Si6 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
Si6 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N5 C26 C27 106.6(2) . . ?
N5 C26 H26A 110.4 . . ?
C27 C26 H26A 110.4 . . ?
N5 C26 H26B 110.4 . . ?
C27 C26 H26B 110.4 . . ?
H26A C26 H26B 108.6 . . ?
N8 C27 C26 107.7(2) . . ?
N8 C27 H27A 110.2 . . ?
C26 C27 H27A 110.2 . . ?
N8 C27 H27B 110.2 . . ?
C26 C27 H27B 110.2 . . ?
H27A C27 H27B 108.5 . . ?
N6 C28 C29 106.5(2) . . ?
N6 C28 H28A 110.4 . . ?
C29 C28 H28A 110.4 . . ?
N6 C28 H28B 110.4 . . ?
C29 C28 H28B 110.4 . . ?
H28A C28 H28B 108.6 . . ?
N8 C29 C28 108.3(2) . . ?
N8 C29 H29A 110.0 . . ?
C28 C29 H29A 110.0 . . ?
N8 C29 H29B 110.0 . . ?
C28 C29 H29B 110.0 . . ?
H29A C29 H29B 108.4 . . ?
N7 C30 C31 106.5(2) . . ?
N7 C30 H30A 110.4 . . ?
C31 C30 H30A 110.4 . . ?
N7 C30 H30B 110.4 . . ?
C31 C30 H30B 110.4 . . ?
H30A C30 H30B 108.6 . . ?
N8 C31 C30 107.4(2) . . ?
N8 C31 H31A 110.2 . . ?
C30 C31 H31A 110.2 . . ?
N8 C31 H31B 110.2 . . ?
C30 C31 H31B 110.2 . . ?
H31A C31 H31B 108.5 . . ?
C32 B1 C38 115.0(2) . . ?
C32 B1 C44 112.9(2) . . ?
C38 B1 C44 102.6(2) . . ?
C32 B1 C50 100.8(2) . . ?
C38 B1 C50 112.2(2) . . ?
C44 B1 C50 113.8(2) . . ?
C37 C32 C33 113.1(3) . . ?
C37 C32 B1 128.5(3) . . ?
C33 C32 B1 118.1(2) . . ?
F1 C33 C34 116.1(3) . . ?
F1 C33 C32 119.3(3) . . ?
C34 C33 C32 124.6(3) . . ?
F2 C34 C35 119.7(3) . . ?
F2 C34 C33 120.9(3) . . ?
C35 C34 C33 119.4(3) . . ?
F3 C35 C34 120.4(3) . . ?
F3 C35 C36 121.1(3) . . ?
C34 C35 C36 118.5(3) . . ?
F4 C36 C35 119.1(3) . . ?
F4 C36 C37 120.9(3) . . ?
C35 C36 C37 120.0(3) . . ?
F5 C37 C36 114.9(3) . . ?
F5 C37 C32 120.7(2) . . ?
C36 C37 C32 124.3(3) . . ?
C43 C38 C39 112.6(3) . . ?
C43 C38 B1 126.7(3) . . ?
C39 C38 B1 120.0(2) . . ?
F6 C39 C40 116.3(3) . . ?
F6 C39 C38 118.6(2) . . ?
C40 C39 C38 125.1(3) . . ?
F7 C40 C39 121.5(3) . . ?
F7 C40 C41 119.3(3) . . ?
C39 C40 C41 119.2(3) . . ?
F8 C41 C42 120.4(3) . . ?
F8 C41 C40 120.6(3) . . ?
C42 C41 C40 119.0(3) . . ?
F9 C42 C41 119.8(3) . . ?
F9 C42 C43 120.6(3) . . ?
C41 C42 C43 119.6(3) . . ?
F10 C43 C42 114.5(2) . . ?
F10 C43 C38 121.0(2) . . ?
C42 C43 C38 124.5(3) . . ?
C45 C44 C49 112.2(3) . . ?
C45 C44 B1 127.2(3) . . ?
C49 C44 B1 120.5(2) . . ?
F11 C45 C46 114.8(3) . . ?
F11 C45 C44 120.5(3) . . ?
C46 C45 C44 124.7(3) . . ?
F12 C46 C45 120.9(3) . . ?
F12 C46 C47 119.4(3) . . ?
C45 C46 C47 119.7(3) . . ?
F13 C47 C46 120.3(3) . . ?
F13 C47 C48 121.3(3) . . ?
C46 C47 C48 118.4(3) . . ?
F14 C48 C49 121.0(3) . . ?
F14 C48 C47 119.4(3) . . ?
C49 C48 C47 119.6(3) . . ?
C48 C49 F15 116.1(3) . . ?
C48 C49 C44 125.3(3) . . ?
F15 C49 C44 118.5(2) . . ?
C55 C50 C51 112.7(3) . . ?
C55 C50 B1 118.9(2) . . ?
C51 C50 B1 128.2(2) . . ?
F16 C51 C52 114.5(2) . . ?
F16 C51 C50 121.1(2) . . ?
C52 C51 C50 124.4(3) . . ?
F17 C52 C53 119.8(3) . . ?
F17 C52 C51 120.3(3) . . ?
C53 C52 C51 119.9(3) . . ?
F18 C53 C52 121.4(3) . . ?
F18 C53 C54 119.7(3) . . ?
C52 C53 C54 118.9(3) . . ?
F19 C54 C55 121.2(3) . . ?
F19 C54 C53 119.8(3) . . ?
C55 C54 C53 119.0(3) . . ?
F20 C55 C54 115.5(2) . . ?
F20 C55 C50 119.5(2) . . ?
C54 C55 C50 125.1(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 Si1 N1 C11 -68.4(2) . . . . ?
C3 Si1 N1 C11 171.24(18) . . . . ?
C4 Si1 N1 C11 51.6(2) . . . . ?
C2 Si1 N1 Ti1 129.67(16) . . . . ?
C3 Si1 N1 Ti1 9.3(2) . . . . ?
C4 Si1 N1 Ti1 -110.35(17) . . . . ?
C5 Si2 N2 C13 163.38(19) . . . . ?
C6 Si2 N2 C13 -73.7(2) . . . . ?
C7 Si2 N2 C13 46.6(2) . . . . ?
C5 Si2 N2 Ti1 -1.75(19) . . . . ?
C6 Si2 N2 Ti1 121.15(16) . . . . ?
C7 Si2 N2 Ti1 -118.49(16) . . . . ?
C8 Si3 N3 C15 -80.9(2) . . . . ?
C10 Si3 N3 C15 157.91(19) . . . . ?
C9 Si3 N3 C15 38.9(2) . . . . ?
C8 Si3 N3 Ti1 116.69(17) . . . . ?
C10 Si3 N3 Ti1 -4.5(2) . . . . ?
C9 Si3 N3 Ti1 -123.50(17) . . . . ?
N2 Ti1 N3 C15 -104.84(18) . . . . ?
N1 Ti1 N3 C15 36.5(2) . . . . ?
O1 Ti1 N3 C15 145.39(17) . . . . ?
N4 Ti1 N3 C15 -33.45(17) . . . . ?
N2 Ti1 N3 Si3 58.17(18) . . . . ?
N1 Ti1 N3 Si3 -160.50(14) . . . . ?
O1 Ti1 N3 Si3 -51.60(17) . . . . ?
N4 Ti1 N3 Si3 129.56(17) . . . . ?
C18 Si4 N5 C26 -92.3(2) . . . . ?
C17 Si4 N5 C26 144.7(2) . . . . ?
C19 Si4 N5 C26 26.9(2) . . . . ?
C18 Si4 N5 Ti2 91.60(17) . . . . ?
C17 Si4 N5 Ti2 -31.41(19) . . . . ?
C19 Si4 N5 Ti2 -149.17(17) . . . . ?
C21 Si5 N6 C28 173.56(18) . . . . ?
C20 Si5 N6 C28 -64.8(2) . . . . ?
C22 Si5 N6 C28 53.9(2) . . . . ?
C21 Si5 N6 Ti2 12.40(19) . . . . ?
C20 Si5 N6 Ti2 134.06(16) . . . . ?
C22 Si5 N6 Ti2 -107.26(17) . . . . ?
C23 Si6 N7 C30 167.33(19) . . . . ?
C25 Si6 N7 C30 -69.9(2) . . . . ?
C24 Si6 N7 C30 48.7(2) . . . . ?
C23 Si6 N7 Ti2 1.65(19) . . . . ?
C25 Si6 N7 Ti2 124.37(16) . . . . ?
C24 Si6 N7 Ti2 -116.95(16) . . . . ?
Ti1 O1 C1 O2 -161.2(2) . . . . ?
Ti2 O2 C1 O1 -154.6(6) . . . . ?
Si1 N1 C11 C12 -106.6(2) . . . . ?
Ti1 N1 C11 C12 58.4(2) . . . . ?
C16 N4 C12 C11 142.4(2) . . . . ?
C14 N4 C12 C11 -90.3(3) . . . . ?
Ti1 N4 C12 C11 25.8(2) . . . . ?
N1 C11 C12 N4 -52.0(3) . . . . ?
Si2 N2 C13 C14 -110.6(2) . . . . ?
Ti1 N2 C13 C14 56.5(3) . . . . ?
C16 N4 C14 C13 -88.8(3) . . . . ?
C12 N4 C14 C13 144.3(2) . . . . ?
Ti1 N4 C14 C13 28.0(2) . . . . ?
N2 C13 C14 N4 -52.3(3) . . . . ?
Si3 N3 C15 C16 -106.2(2) . . . . ?
Ti1 N3 C15 C16 59.0(2) . . . . ?
C14 N4 C16 C15 142.0(2) . . . . ?
C12 N4 C16 C15 -91.4(3) . . . . ?
Ti1 N4 C16 C15 25.3(2) . . . . ?
N3 C15 C16 N4 -52.0(3) . . . . ?
Si4 N5 C26 C27 -119.7(2) . . . . ?
Ti2 N5 C26 C27 56.9(3) . . . . ?
C29 N8 C27 C26 -89.0(3) . . . . ?
C31 N8 C27 C26 143.6(2) . . . . ?
Ti2 N8 C27 C26 26.5(3) . . . . ?
N5 C26 C27 N8 -51.2(3) . . . . ?
Si5 N6 C28 C29 -107.8(2) . . . . ?
Ti2 N6 C28 C29 56.2(2) . . . . ?
C27 N8 C29 C28 143.9(2) . . . . ?
C31 N8 C29 C28 -88.6(3) . . . . ?
Ti2 N8 C29 C28 27.5(2) . . . . ?
N6 C28 C29 N8 -52.1(3) . . . . ?
Si6 N7 C30 C31 -109.8(2) . . . . ?
Ti2 N7 C30 C31 57.9(3) . . . . ?
C27 N8 C31 C30 -91.1(3) . . . . ?
C29 N8 C31 C30 141.6(2) . . . . ?
Ti2 N8 C31 C30 26.1(3) . . . . ?
N7 C30 C31 N8 -51.8(3) . . . . ?
C38 B1 C32 C37 -10.7(4) . . . . ?
C44 B1 C32 C37 -128.0(3) . . . . ?
C50 B1 C32 C37 110.3(3) . . . . ?
C38 B1 C32 C33 176.1(2) . . . . ?
C44 B1 C32 C33 58.8(3) . . . . ?
C50 B1 C32 C33 -62.9(3) . . . . ?
C37 C32 C33 F1 179.5(2) . . . . ?
B1 C32 C33 F1 -6.3(4) . . . . ?
C37 C32 C33 C34 -0.4(4) . . . . ?
B1 C32 C33 C34 173.8(3) . . . . ?
F1 C33 C34 F2 0.4(4) . . . . ?
C32 C33 C34 F2 -179.8(3) . . . . ?
F1 C33 C34 C35 -180.0(2) . . . . ?
C32 C33 C34 C35 -0.1(5) . . . . ?
F2 C34 C35 F3 0.8(4) . . . . ?
C33 C34 C35 F3 -178.8(3) . . . . ?
F2 C34 C35 C36 -179.4(3) . . . . ?
C33 C34 C35 C36 0.9(4) . . . . ?
F3 C35 C36 F4 -1.2(4) . . . . ?
C34 C35 C36 F4 179.0(3) . . . . ?
F3 C35 C36 C37 178.5(3) . . . . ?
C34 C35 C36 C37 -1.3(4) . . . . ?
F4 C36 C37 F5 0.1(4) . . . . ?
C35 C36 C37 F5 -179.6(2) . . . . ?
F4 C36 C37 C32 -179.5(3) . . . . ?
C35 C36 C37 C32 0.8(5) . . . . ?
C33 C32 C37 F5 -179.6(2) . . . . ?
B1 C32 C37 F5 6.9(4) . . . . ?
C33 C32 C37 C36 0.1(4) . . . . ?
B1 C32 C37 C36 -173.4(3) . . . . ?
C32 B1 C38 C43 130.6(3) . . . . ?
C44 B1 C38 C43 -106.5(3) . . . . ?
C50 B1 C38 C43 16.1(4) . . . . ?
C32 B1 C38 C39 -59.3(3) . . . . ?
C44 B1 C38 C39 63.7(3) . . . . ?
C50 B1 C38 C39 -173.8(2) . . . . ?
C43 C38 C39 F6 178.0(2) . . . . ?
B1 C38 C39 F6 6.6(4) . . . . ?
C43 C38 C39 C40 -1.3(4) . . . . ?
B1 C38 C39 C40 -172.7(3) . . . . ?
F6 C39 C40 F7 0.6(4) . . . . ?
C38 C39 C40 F7 179.9(3) . . . . ?
F6 C39 C40 C41 -177.7(2) . . . . ?
C38 C39 C40 C41 1.6(5) . . . . ?
F7 C40 C41 F8 -1.6(4) . . . . ?
C39 C40 C41 F8 176.7(2) . . . . ?
F7 C40 C41 C42 -179.6(3) . . . . ?
C39 C40 C41 C42 -1.2(4) . . . . ?
F8 C41 C42 F9 1.6(4) . . . . ?
C40 C41 C42 F9 179.6(2) . . . . ?
F8 C41 C42 C43 -177.3(2) . . . . ?
C40 C41 C42 C43 0.7(4) . . . . ?
F9 C42 C43 F10 0.5(4) . . . . ?
C41 C42 C43 F10 179.3(2) . . . . ?
F9 C42 C43 C38 -179.4(2) . . . . ?
C41 C42 C43 C38 -0.5(5) . . . . ?
C39 C38 C43 F10 -179.1(2) . . . . ?
B1 C38 C43 F10 -8.4(4) . . . . ?
C39 C38 C43 C42 0.7(4) . . . . ?
B1 C38 C43 C42 171.4(3) . . . . ?
C32 B1 C44 C45 12.8(4) . . . . ?
C38 B1 C44 C45 -111.6(3) . . . . ?
C50 B1 C44 C45 126.9(3) . . . . ?
C32 B1 C44 C49 -171.1(2) . . . . ?
C38 B1 C44 C49 64.5(3) . . . . ?
C50 B1 C44 C49 -57.0(3) . . . . ?
C49 C44 C45 F11 -177.2(2) . . . . ?
B1 C44 C45 F11 -0.8(4) . . . . ?
C49 C44 C45 C46 3.1(4) . . . . ?
B1 C44 C45 C46 179.5(3) . . . . ?
F11 C45 C46 F12 0.6(4) . . . . ?
C44 C45 C46 F12 -179.7(3) . . . . ?
F11 C45 C46 C47 178.6(2) . . . . ?
C44 C45 C46 C47 -1.7(5) . . . . ?
F12 C46 C47 F13 -1.6(4) . . . . ?
C45 C46 C47 F13 -179.7(3) . . . . ?
F12 C46 C47 C48 178.3(2) . . . . ?
C45 C46 C47 C48 0.3(4) . . . . ?
F13 C47 C48 F14 -2.2(4) . . . . ?
C46 C47 C48 F14 177.8(2) . . . . ?
F13 C47 C48 C49 179.4(2) . . . . ?
C46 C47 C48 C49 -0.6(4) . . . . ?
F14 C48 C49 F15 2.3(4) . . . . ?
C47 C48 C49 F15 -179.3(2) . . . . ?
F14 C48 C49 C44 -176.0(2) . . . . ?
C47 C48 C49 C44 2.5(5) . . . . ?
C45 C44 C49 C48 -3.5(4) . . . . ?
B1 C44 C49 C48 179.8(3) . . . . ?
C45 C44 C49 F15 178.3(2) . . . . ?
B1 C44 C49 F15 1.6(4) . . . . ?
C32 B1 C50 C55 -63.4(3) . . . . ?
C38 B1 C50 C55 59.5(3) . . . . ?
C44 B1 C50 C55 175.5(2) . . . . ?
C32 B1 C50 C51 111.0(3) . . . . ?
C38 B1 C50 C51 -126.1(3) . . . . ?
C44 B1 C50 C51 -10.1(4) . . . . ?
C55 C50 C51 F16 177.7(2) . . . . ?
B1 C50 C51 F16 3.0(4) . . . . ?
C55 C50 C51 C52 -0.9(4) . . . . ?
B1 C50 C51 C52 -175.5(3) . . . . ?
F16 C51 C52 F17 2.7(4) . . . . ?
C50 C51 C52 F17 -178.7(2) . . . . ?
F16 C51 C52 C53 -177.4(2) . . . . ?
C50 C51 C52 C53 1.3(4) . . . . ?
F17 C52 C53 F18 -1.0(4) . . . . ?
C51 C52 C53 F18 179.0(2) . . . . ?
F17 C52 C53 C54 179.5(2) . . . . ?
C51 C52 C53 C54 -0.4(4) . . . . ?
F18 C53 C54 F19 0.1(4) . . . . ?
C52 C53 C54 F19 179.5(2) . . . . ?
F18 C53 C54 C55 179.9(2) . . . . ?
C52 C53 C54 C55 -0.7(4) . . . . ?
F19 C54 C55 F20 0.7(4) . . . . ?
C53 C54 C55 F20 -179.1(2) . . . . ?
F19 C54 C55 C50 -179.1(2) . . . . ?
C53 C54 C55 C50 1.1(4) . . . . ?
C51 C50 C55 F20 179.9(2) . . . . ?
B1 C50 C55 F20 -4.9(4) . . . . ?
C51 C50 C55 C54 -0.3(4) . . . . ?
B1 C50 C55 C54 174.9(3) . . . . ?

_refine_diff_density_max         0.349
_refine_diff_density_min         -0.364
_refine_diff_density_rms         0.063

_shelxl_version_number           2013-4


#==END
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: chlorobenzene, n-hexane'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_7
_database_code_depnum_ccdc_archive 'CCDC 1586685'
_audit_update_record             
;
2017-11-20 deposited with the CCDC.
2018-01-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H78 N8 O4 Si6 Ti2, 2(C24 H12 B Cl8)'
_chemical_formula_sum            'C80 H102 B2 Cl16 N8 O4 Si6 Ti2'
_chemical_formula_weight         2092.85

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2776 0.4457 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.750(5)
_cell_length_b                   14.046(6)
_cell_length_c                   14.333(6)
_cell_angle_alpha                85.429(7)
_cell_angle_beta                 88.237(7)
_cell_angle_gamma                60.975(6)
_cell_volume                     2412.7(17)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3000
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      21.45

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.440
_exptl_crystal_F_000             1080
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.130
_exptl_absorpt_coefficient_mu    0.734
_shelx_estimated_absorpt_T_min   0.810
_shelx_estimated_absorpt_T_max   0.911
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6342
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   'sadabs Bruker'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         microsource
_diffrn_radiation_monochromator  'multilayer optics'
_diffrn_measurement_device_type  'Bruker APEX-I CCD'
_diffrn_measurement_method       'ω scans'

_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            29139
_diffrn_reflns_av_unetI/netI     0.1509
_diffrn_reflns_av_R_equivalents  0.1311
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.108
_diffrn_reflns_theta_max         26.712
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             10136
_reflns_number_gt                5463
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker SMART (2001)'
_computing_cell_refinement       'Bruker SMART (2001)'
_computing_data_reduction        'Bruker SAINT+ (1999)'
_computing_structure_solution    'SIR-92 (Altomare 1992)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'ORTEP-III (Farrugia, 1999)'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1350P)²+2.9751P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10136
_refine_ls_number_parameters     541
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1729
_refine_ls_R_factor_gt           0.0952
_refine_ls_wR_factor_ref         0.2853
_refine_ls_wR_factor_gt          0.2399
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ti1 Ti 0.45937(11) 0.57859(11) 0.13943(8) 0.0317(3) Uani 1 1 d . . . . .
Si1 Si 0.8406(2) 0.1754(2) 0.09057(16) 0.0532(7) Uani 1 1 d . . . . .
Si2 Si 0.2741(2) 0.5107(2) 0.20306(18) 0.0511(7) Uani 1 1 d . . . . .
Si3 Si 0.4558(3) 0.8145(2) 0.10000(18) 0.0592(8) Uani 1 1 d . . . . .
O1 O 0.5452(4) 0.4432(4) 0.0859(3) 0.0373(12) Uani 1 1 d . . . . .
O2 O 0.6380(4) 0.3443(4) -0.0313(3) 0.0333(11) Uani 1 1 d . . . . .
N1 N 0.7075(6) 0.2895(5) 0.1164(4) 0.0426(16) Uani 1 1 d . . . . .
N2 N 0.3610(5) 0.5688(6) 0.2249(4) 0.0422(16) Uani 1 1 d . . . . .
N3 N 0.5110(7) 0.6801(6) 0.1532(6) 0.064(2) Uani 1 1 d . . . . .
N4 N 0.5762(6) 0.4982(6) 0.2691(4) 0.0491(19) Uani 1 1 d . . . . .
Cl1 Cl 0.50244(17) -0.23980(16) 0.49726(13) 0.0427(5) Uani 1 1 d . . . . .
Cl2 Cl 0.60191(17) 0.05099(18) 0.31328(14) 0.0442(5) Uani 1 1 d . . . . .
Cl3 Cl 0.0529(2) -0.12742(18) 0.30660(14) 0.0496(5) Uani 1 1 d . . . . .
Cl4 Cl -0.22671(17) 0.22932(18) 0.48301(14) 0.0457(5) Uani 1 1 d . . . . .
Cl5 Cl 0.2491(2) 0.1607(2) 0.01339(14) 0.0665(7) Uani 1 1 d . . . . .
Cl6 Cl -0.0824(2) 0.51609(19) 0.15346(13) 0.0614(7) Uani 1 1 d . . . . .
Cl7 Cl 0.15926(17) 0.20923(16) 0.75004(11) 0.0416(5) Uani 1 1 d . . . . .
Cl8 Cl 0.17032(18) 0.51934(16) 0.51253(13) 0.0431(5) Uani 1 1 d . . . . .
B1 B 0.1775(7) 0.1649(7) 0.3827(5) 0.0292(17) Uani 1 1 d . . . . .
C1 C 0.6299(6) 0.3611(6) 0.0561(5) 0.0324(16) Uani 1 1 d . . . . .
C2 C 0.8248(9) 0.0523(8) 0.1216(8) 0.071(3) Uani 1 1 d . . . . .
H2A H 0.7964 0.0552 0.1854 0.106 Uiso 1 1 calc R U . . .
H2B H 0.8972 -0.0135 0.1177 0.106 Uiso 1 1 calc R U . . .
H2C H 0.7724 0.0505 0.0778 0.106 Uiso 1 1 calc R U . . .
C3 C 0.8925(10) 0.1887(10) -0.0269(8) 0.089(4) Uani 1 1 d . . . . .
H3A H 0.8557 0.1690 -0.0732 0.134 Uiso 1 1 calc R U . . .
H3B H 0.9730 0.1399 -0.0286 0.134 Uiso 1 1 calc R U . . .
H3C H 0.8766 0.2643 -0.0414 0.134 Uiso 1 1 calc R U . . .
C4 C 0.9385(9) 0.1827(10) 0.1718(8) 0.081(4) Uani 1 1 d . . . . .
H4A H 0.9322 0.2554 0.1638 0.121 Uiso 1 1 calc R U . . .
H4B H 1.0147 0.1276 0.1580 0.121 Uiso 1 1 calc R U . . .
H4C H 0.9205 0.1690 0.2364 0.121 Uiso 1 1 calc R U . . .
C5 C 0.6764(7) 0.3046(7) 0.2193(5) 0.049(2) Uani 1 1 d . . . . .
H5A H 0.5991 0.3180 0.2271 0.059 Uiso 1 1 calc R U . . .
H5B H 0.7256 0.2361 0.2567 0.059 Uiso 1 1 calc R U . . .
C6 C 0.6850(7) 0.3964(7) 0.2570(6) 0.048(2) Uani 1 1 d . . . . .
H6A H 0.7321 0.4154 0.2144 0.057 Uiso 1 1 calc R U . . .
H6B H 0.7235 0.3705 0.3185 0.057 Uiso 1 1 calc R U . . .
C7 C 0.5090(8) 0.4795(9) 0.3426(5) 0.069(3) Uani 1 1 d . . . . .
H7A H 0.5340 0.4847 0.4052 0.083 Uiso 1 1 calc R U . . .
H7B H 0.5166 0.4060 0.3401 0.083 Uiso 1 1 calc R U . . .
C8 C 0.3864(9) 0.5687(9) 0.3246(6) 0.070(3) Uani 1 1 d . . . . .
H8A H 0.3361 0.5523 0.3655 0.083 Uiso 1 1 calc R U . . .
H8B H 0.3761 0.6410 0.3380 0.083 Uiso 1 1 calc R U . . .
C9 C 0.3376(8) 0.3713(8) 0.2602(8) 0.077(4) Uani 1 1 d . . . . .
H9A H 0.4122 0.3276 0.2351 0.115 Uiso 1 1 calc R U . . .
H9B H 0.2915 0.3378 0.2480 0.115 Uiso 1 1 calc R U . . .
H9C H 0.3427 0.3743 0.3278 0.115 Uiso 1 1 calc R U . . .
C10 C 0.1346(8) 0.5972(8) 0.2485(8) 0.064(3) Uani 1 1 d . . . . .
H10A H 0.1403 0.6081 0.3144 0.096 Uiso 1 1 calc R U . . .
H10B H 0.0890 0.5616 0.2432 0.096 Uiso 1 1 calc R U . . .
H10C H 0.0999 0.6680 0.2122 0.096 Uiso 1 1 calc R U . . .
C11 C 0.2644(9) 0.4983(9) 0.0776(7) 0.062(3) Uani 1 1 d . . . . .
H11A H 0.2210 0.5711 0.0458 0.093 Uiso 1 1 calc R U . . .
H11B H 0.2278 0.4547 0.0688 0.093 Uiso 1 1 calc R U . . .
H11C H 0.3393 0.4624 0.0512 0.093 Uiso 1 1 calc R U . . .
C12 C 0.6030(10) 0.5863(9) 0.2948(7) 0.073(3) Uani 1 1 d . . . . .
H12A H 0.6715 0.5533 0.3336 0.088 Uiso 1 1 calc R U . . .
H12B H 0.5412 0.6406 0.3310 0.088 Uiso 1 1 calc R U . . .
C13 C 0.6194(10) 0.6425(11) 0.2023(9) 0.085(4) Uani 1 1 d . . . . .
H13A H 0.6310 0.7047 0.2144 0.102 Uiso 1 1 calc R U . . .
H13B H 0.6828 0.5902 0.1661 0.102 Uiso 1 1 calc R U . . .
C14 C 0.3072(10) 0.8818(9) 0.1348(8) 0.080(3) Uani 1 1 d . . . . .
H14A H 0.2703 0.8452 0.1084 0.120 Uiso 1 1 calc R U . . .
H14B H 0.2707 0.9587 0.1111 0.120 Uiso 1 1 calc R U . . .
H14C H 0.3023 0.8769 0.2032 0.120 Uiso 1 1 calc R U . . .
C15 C 0.4734(10) 0.8169(10) -0.0271(7) 0.077(4) Uani 1 1 d . . . . .
H15A H 0.5494 0.7625 -0.0421 0.116 Uiso 1 1 calc R U . . .
H15B H 0.4596 0.8896 -0.0514 0.116 Uiso 1 1 calc R U . . .
H15C H 0.4205 0.7997 -0.0558 0.116 Uiso 1 1 calc R U . . .
C16 C 0.5108(11) 0.8941(10) 0.1494(7) 0.077(3) Uani 1 1 d . . . . .
H16A H 0.4875 0.9055 0.2147 0.116 Uiso 1 1 calc R U . . .
H16B H 0.4824 0.9649 0.1135 0.116 Uiso 1 1 calc R U . . .
H16C H 0.5922 0.8547 0.1467 0.116 Uiso 1 1 calc R U . . .
C17 C 0.3095(6) 0.0696(6) 0.3890(4) 0.0279(15) Uani 1 1 d . . . . .
C18 C 0.3469(6) -0.0347(6) 0.4331(4) 0.0316(16) Uani 1 1 d . . . . .
H18 H 0.2940 -0.0545 0.4583 0.038 Uiso 1 1 calc R U . . .
C19 C 0.4588(6) -0.1097(6) 0.4412(4) 0.0341(17) Uani 1 1 d . . . . .
C20 C 0.5396(6) -0.0859(6) 0.4052(4) 0.0323(16) Uani 1 1 d . . . . .
H20 H 0.6164 -0.1380 0.4101 0.039 Uiso 1 1 calc R U . . .
C21 C 0.5037(6) 0.0165(7) 0.3620(4) 0.0339(17) Uani 1 1 d . . . . .
C22 C 0.3920(6) 0.0927(6) 0.3537(4) 0.0295(15) Uani 1 1 d . . . . .
H22 H 0.3710 0.1627 0.3233 0.035 Uiso 1 1 calc R U . . .
C23 C 0.0891(6) 0.1193(6) 0.3943(4) 0.0269(15) Uani 1 1 d . . . . .
C24 C 0.1068(6) 0.0239(6) 0.3563(4) 0.0315(16) Uani 1 1 d . . . . .
H24 H 0.1765 -0.0211 0.3289 0.038 Uiso 1 1 calc R U . . .
C25 C 0.0245(7) -0.0068(6) 0.3578(5) 0.0376(18) Uani 1 1 d . . . . .
C26 C -0.0777(7) 0.0536(7) 0.3959(5) 0.0407(19) Uani 1 1 d . . . . .
H26 H -0.1329 0.0314 0.3958 0.049 Uiso 1 1 calc R U . . .
C27 C -0.0973(6) 0.1484(7) 0.4346(5) 0.0378(18) Uani 1 1 d . . . . .
C28 C -0.0161(6) 0.1807(6) 0.4339(4) 0.0312(16) Uani 1 1 d . . . . .
H28 H -0.0324 0.2464 0.4610 0.037 Uiso 1 1 calc R U . . .
C29 C 0.1482(6) 0.2314(6) 0.2778(4) 0.0270(15) Uani 1 1 d . . . . .
C30 C 0.2057(7) 0.1791(6) 0.1995(5) 0.0363(17) Uani 1 1 d . . . . .
H30 H 0.2663 0.1070 0.2074 0.044 Uiso 1 1 calc R U . . .
C31 C 0.1762(7) 0.2302(7) 0.1104(5) 0.0391(18) Uani 1 1 d . . . . .
C32 C 0.0894(7) 0.3341(7) 0.0950(5) 0.0423(19) Uani 1 1 d . . . . .
H32 H 0.0704 0.3694 0.0338 0.051 Uiso 1 1 calc R U . . .
C33 C 0.0313(7) 0.3850(6) 0.1719(5) 0.0375(18) Uani 1 1 d . . . . .
C34 C 0.0586(6) 0.3359(6) 0.2624(4) 0.0330(17) Uani 1 1 d . . . . .
H34 H 0.0161 0.3740 0.3138 0.040 Uiso 1 1 calc R U . . .
C35 C 0.1641(5) 0.2434(6) 0.4680(4) 0.0251(14) Uani 1 1 d . . . . .
C36 C 0.1585(6) 0.2054(6) 0.5610(4) 0.0276(15) Uani 1 1 d . . . . .
H36 H 0.1550 0.1396 0.5728 0.033 Uiso 1 1 calc R U . . .
C37 C 0.1579(6) 0.2625(6) 0.6352(4) 0.0293(15) Uani 1 1 d . . . . .
C38 C 0.1608(6) 0.3598(6) 0.6229(5) 0.0337(17) Uani 1 1 d . . . . .
H38 H 0.1600 0.3986 0.6744 0.040 Uiso 1 1 calc R U . . .
C39 C 0.1650(6) 0.3976(6) 0.5310(5) 0.0324(16) Uani 1 1 d . . . . .
C40 C 0.1671(6) 0.3401(6) 0.4559(5) 0.0279(15) Uani 1 1 d . . . . .
H40 H 0.1707 0.3684 0.3943 0.033 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ti1 N2 1.844(6) . ?
Ti1 O1 1.897(5) . ?
Ti1 N3 1.900(7) . ?
Ti1 O2 1.955(5) 2_665 ?
Ti1 N4 2.324(6) . ?
Si1 N1 1.805(7) . ?
Si1 C3 1.840(11) . ?
Si1 C4 1.852(11) . ?
Si1 C2 1.863(11) . ?
Si2 N2 1.790(8) . ?
Si2 C10 1.835(10) . ?
Si2 C11 1.836(10) . ?
Si2 C9 1.843(10) . ?
Si3 N3 1.772(8) . ?
Si3 C16 1.817(11) . ?
Si3 C15 1.830(10) . ?
Si3 C14 1.858(12) . ?
O1 C1 1.270(9) . ?
O2 C1 1.284(8) . ?
O2 Ti1 1.955(5) 2_665 ?
N1 C1 1.333(9) . ?
N1 C5 1.525(10) . ?
N2 C8 1.481(11) . ?
N3 C13 1.496(12) . ?
N4 C7 1.472(12) . ?
N4 C6 1.503(11) . ?
N4 C12 1.525(12) . ?
Cl1 C19 1.755(8) . ?
Cl2 C21 1.752(7) . ?
Cl3 C25 1.761(7) . ?
Cl4 C27 1.740(8) . ?
Cl5 C31 1.752(7) . ?
Cl6 C33 1.748(8) . ?
Cl7 C37 1.750(7) . ?
Cl8 C39 1.746(7) . ?
B1 C23 1.625(10) . ?
B1 C17 1.651(11) . ?
B1 C29 1.656(10) . ?
B1 C35 1.657(10) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.494(12) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.551(13) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.556(15) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C22 1.395(10) . ?
C17 C18 1.396(10) . ?
C18 C19 1.382(10) . ?
C18 H18 0.9500 . ?
C19 C20 1.381(10) . ?
C20 C21 1.372(10) . ?
C20 H20 0.9500 . ?
C21 C22 1.384(10) . ?
C22 H22 0.9500 . ?
C23 C24 1.394(10) . ?
C23 C28 1.406(10) . ?
C24 C25 1.392(10) . ?
C24 H24 0.9500 . ?
C25 C26 1.365(12) . ?
C26 C27 1.385(11) . ?
C26 H26 0.9500 . ?
C27 C28 1.393(10) . ?
C28 H28 0.9500 . ?
C29 C34 1.390(10) . ?
C29 C30 1.391(9) . ?
C30 C31 1.384(10) . ?
C30 H30 0.9500 . ?
C31 C32 1.371(11) . ?
C32 C33 1.371(10) . ?
C32 H32 0.9500 . ?
C33 C34 1.392(9) . ?
C34 H34 0.9500 . ?
C35 C40 1.376(9) . ?
C35 C36 1.410(9) . ?
C36 C37 1.379(9) . ?
C36 H36 0.9500 . ?
C37 C38 1.382(10) . ?
C38 C39 1.390(10) . ?
C38 H38 0.9500 . ?
C39 C40 1.388(9) . ?
C40 H40 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Ti1 O1 110.2(3) . . ?
N2 Ti1 N3 119.8(4) . . ?
O1 Ti1 N3 123.5(3) . . ?
N2 Ti1 O2 101.6(3) . 2_665 ?
O1 Ti1 O2 96.9(2) . 2_665 ?
N3 Ti1 O2 97.2(3) . 2_665 ?
N2 Ti1 N4 80.0(3) . . ?
O1 Ti1 N4 86.0(2) . . ?
N3 Ti1 N4 78.7(3) . . ?
O2 Ti1 N4 175.9(2) 2_665 . ?
N1 Si1 C3 114.0(4) . . ?
N1 Si1 C4 104.0(5) . . ?
C3 Si1 C4 104.6(6) . . ?
N1 Si1 C2 104.9(4) . . ?
C3 Si1 C2 117.6(6) . . ?
C4 Si1 C2 111.1(5) . . ?
N2 Si2 C10 109.1(4) . . ?
N2 Si2 C11 111.6(4) . . ?
C10 Si2 C11 109.5(5) . . ?
N2 Si2 C9 108.4(5) . . ?
C10 Si2 C9 111.4(4) . . ?
C11 Si2 C9 106.8(5) . . ?
N3 Si3 C16 113.5(5) . . ?
N3 Si3 C15 112.4(5) . . ?
C16 Si3 C15 109.8(5) . . ?
N3 Si3 C14 103.8(5) . . ?
C16 Si3 C14 104.3(6) . . ?
C15 Si3 C14 112.7(6) . . ?
C1 O1 Ti1 159.2(5) . . ?
C1 O2 Ti1 133.1(5) . 2_665 ?
C1 N1 C5 114.9(7) . . ?
C1 N1 Si1 127.9(5) . . ?
C5 N1 Si1 117.1(5) . . ?
C8 N2 Si2 115.7(6) . . ?
C8 N2 Ti1 116.0(6) . . ?
Si2 N2 Ti1 124.1(4) . . ?
C13 N3 Si3 112.6(7) . . ?
C13 N3 Ti1 119.3(7) . . ?
Si3 N3 Ti1 127.5(4) . . ?
C7 N4 C6 111.3(7) . . ?
C7 N4 C12 110.3(7) . . ?
C6 N4 C12 107.3(7) . . ?
C7 N4 Ti1 105.9(5) . . ?
C6 N4 Ti1 118.1(4) . . ?
C12 N4 Ti1 103.5(5) . . ?
C23 B1 C17 114.7(6) . . ?
C23 B1 C29 103.7(5) . . ?
C17 B1 C29 110.3(5) . . ?
C23 B1 C35 111.0(6) . . ?
C17 B1 C35 104.1(5) . . ?
C29 B1 C35 113.2(6) . . ?
O1 C1 O2 120.0(6) . . ?
O1 C1 N1 119.8(6) . . ?
O2 C1 N1 120.1(7) . . ?
Si1 C2 H2A 109.5 . . ?
Si1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
Si1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
Si1 C3 H3A 109.5 . . ?
Si1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
Si1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
Si1 C4 H4A 109.5 . . ?
Si1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
Si1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C6 C5 N1 113.9(7) . . ?
C6 C5 H5A 108.8 . . ?
N1 C5 H5A 108.8 . . ?
C6 C5 H5B 108.8 . . ?
N1 C5 H5B 108.8 . . ?
H5A C5 H5B 107.7 . . ?
C5 C6 N4 115.3(7) . . ?
C5 C6 H6A 108.4 . . ?
N4 C6 H6A 108.4 . . ?
C5 C6 H6B 108.4 . . ?
N4 C6 H6B 108.4 . . ?
H6A C6 H6B 107.5 . . ?
N4 C7 C8 107.2(8) . . ?
N4 C7 H7A 110.3 . . ?
C8 C7 H7A 110.3 . . ?
N4 C7 H7B 110.3 . . ?
C8 C7 H7B 110.3 . . ?
H7A C7 H7B 108.5 . . ?
N2 C8 C7 107.2(7) . . ?
N2 C8 H8A 110.3 . . ?
C7 C8 H8A 110.3 . . ?
N2 C8 H8B 110.3 . . ?
C7 C8 H8B 110.3 . . ?
H8A C8 H8B 108.5 . . ?
Si2 C9 H9A 109.5 . . ?
Si2 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
Si2 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Si2 C10 H10A 109.5 . . ?
Si2 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
Si2 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Si2 C11 H11A 109.5 . . ?
Si2 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
Si2 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N4 C12 C13 107.9(7) . . ?
N4 C12 H12A 110.1 . . ?
C13 C12 H12A 110.1 . . ?
N4 C12 H12B 110.1 . . ?
C13 C12 H12B 110.1 . . ?
H12A C12 H12B 108.4 . . ?
N3 C13 C12 101.3(9) . . ?
N3 C13 H13A 111.5 . . ?
C12 C13 H13A 111.5 . . ?
N3 C13 H13B 111.5 . . ?
C12 C13 H13B 111.5 . . ?
H13A C13 H13B 109.3 . . ?
Si3 C14 H14A 109.5 . . ?
Si3 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
Si3 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si3 C15 H15A 109.5 . . ?
Si3 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
Si3 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si3 C16 H16A 109.5 . . ?
Si3 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
Si3 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C22 C17 C18 115.8(7) . . ?
C22 C17 B1 120.2(6) . . ?
C18 C17 B1 123.9(6) . . ?
C19 C18 C17 121.8(7) . . ?
C19 C18 H18 119.1 . . ?
C17 C18 H18 119.1 . . ?
C20 C19 C18 121.8(7) . . ?
C20 C19 Cl1 117.8(6) . . ?
C18 C19 Cl1 120.4(6) . . ?
C21 C20 C19 116.9(7) . . ?
C21 C20 H20 121.6 . . ?
C19 C20 H20 121.6 . . ?
C20 C21 C22 122.1(7) . . ?
C20 C21 Cl2 119.1(6) . . ?
C22 C21 Cl2 118.8(6) . . ?
C21 C22 C17 121.7(7) . . ?
C21 C22 H22 119.1 . . ?
C17 C22 H22 119.1 . . ?
C24 C23 C28 115.5(6) . . ?
C24 C23 B1 122.6(6) . . ?
C28 C23 B1 121.5(6) . . ?
C25 C24 C23 121.5(7) . . ?
C25 C24 H24 119.3 . . ?
C23 C24 H24 119.3 . . ?
C26 C25 C24 122.7(7) . . ?
C26 C25 Cl3 118.7(6) . . ?
C24 C25 Cl3 118.6(6) . . ?
C25 C26 C27 117.0(7) . . ?
C25 C26 H26 121.5 . . ?
C27 C26 H26 121.5 . . ?
C26 C27 C28 121.2(7) . . ?
C26 C27 Cl4 119.0(6) . . ?
C28 C27 Cl4 119.8(6) . . ?
C27 C28 C23 122.1(7) . . ?
C27 C28 H28 118.9 . . ?
C23 C28 H28 118.9 . . ?
C34 C29 C30 117.2(6) . . ?
C34 C29 B1 122.0(6) . . ?
C30 C29 B1 120.4(6) . . ?
C31 C30 C29 121.3(7) . . ?
C31 C30 H30 119.4 . . ?
C29 C30 H30 119.4 . . ?
C32 C31 C30 121.7(7) . . ?
C32 C31 Cl5 118.4(6) . . ?
C30 C31 Cl5 119.9(6) . . ?
C31 C32 C33 117.1(7) . . ?
C31 C32 H32 121.5 . . ?
C33 C32 H32 121.5 . . ?
C32 C33 C34 122.6(7) . . ?
C32 C33 Cl6 117.8(6) . . ?
C34 C33 Cl6 119.6(6) . . ?
C29 C34 C33 120.1(7) . . ?
C29 C34 H34 120.0 . . ?
C33 C34 H34 120.0 . . ?
C40 C35 C36 116.5(6) . . ?
C40 C35 B1 124.7(6) . . ?
C36 C35 B1 118.6(6) . . ?
C37 C36 C35 120.9(6) . . ?
C37 C36 H36 119.6 . . ?
C35 C36 H36 119.6 . . ?
C36 C37 C38 122.5(6) . . ?
C36 C37 Cl7 119.8(5) . . ?
C38 C37 Cl7 117.6(5) . . ?
C37 C38 C39 116.5(6) . . ?
C37 C38 H38 121.8 . . ?
C39 C38 H38 121.8 . . ?
C40 C39 C38 121.6(7) . . ?
C40 C39 Cl8 120.5(6) . . ?
C38 C39 Cl8 117.9(5) . . ?
C35 C40 C39 122.1(6) . . ?
C35 C40 H40 119.0 . . ?
C39 C40 H40 119.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 Ti1 O1 C1 -135.0(13) . . . . ?
N3 Ti1 O1 C1 16.5(14) . . . . ?
O2 Ti1 O1 C1 119.9(13) 2_665 . . . ?
N4 Ti1 O1 C1 -57.2(13) . . . . ?
C3 Si1 N1 C1 22.6(9) . . . . ?
C4 Si1 N1 C1 135.9(7) . . . . ?
C2 Si1 N1 C1 -107.4(8) . . . . ?
C3 Si1 N1 C5 -160.1(7) . . . . ?
C4 Si1 N1 C5 -46.8(7) . . . . ?
C2 Si1 N1 C5 69.9(7) . . . . ?
C10 Si2 N2 C8 66.7(7) . . . . ?
C11 Si2 N2 C8 -172.2(7) . . . . ?
C9 Si2 N2 C8 -54.8(7) . . . . ?
C10 Si2 N2 Ti1 -137.3(5) . . . . ?
C11 Si2 N2 Ti1 -16.2(6) . . . . ?
C9 Si2 N2 Ti1 101.1(5) . . . . ?
O1 Ti1 N2 C8 108.6(6) . . . . ?
N3 Ti1 N2 C8 -44.1(7) . . . . ?
O2 Ti1 N2 C8 -149.5(6) 2_665 . . . ?
N4 Ti1 N2 C8 26.6(6) . . . . ?
O1 Ti1 N2 Si2 -47.3(5) . . . . ?
N3 Ti1 N2 Si2 160.0(4) . . . . ?
O2 Ti1 N2 Si2 54.6(5) 2_665 . . . ?
N4 Ti1 N2 Si2 -129.3(5) . . . . ?
C16 Si3 N3 C13 -21.1(10) . . . . ?
C15 Si3 N3 C13 104.3(8) . . . . ?
C14 Si3 N3 C13 -133.7(8) . . . . ?
C16 Si3 N3 Ti1 168.1(6) . . . . ?
C15 Si3 N3 Ti1 -66.5(8) . . . . ?
C14 Si3 N3 Ti1 55.5(8) . . . . ?
N2 Ti1 N3 C13 95.4(9) . . . . ?
O1 Ti1 N3 C13 -53.5(9) . . . . ?
O2 Ti1 N3 C13 -156.8(8) 2_665 . . . ?
N4 Ti1 N3 C13 24.0(8) . . . . ?
N2 Ti1 N3 Si3 -94.4(7) . . . . ?
O1 Ti1 N3 Si3 116.7(6) . . . . ?
O2 Ti1 N3 Si3 13.4(7) 2_665 . . . ?
N4 Ti1 N3 Si3 -165.8(7) . . . . ?
Ti1 O1 C1 O2 -115.2(12) . . . . ?
Ti1 O1 C1 N1 68.3(16) . . . . ?
Ti1 O2 C1 O1 -1.0(11) 2_665 . . . ?
Ti1 O2 C1 N1 175.5(5) 2_665 . . . ?
C5 N1 C1 O1 9.5(10) . . . . ?
Si1 N1 C1 O1 -173.2(5) . . . . ?
C5 N1 C1 O2 -167.0(7) . . . . ?
Si1 N1 C1 O2 10.4(11) . . . . ?
C1 N1 C5 C6 -77.1(9) . . . . ?
Si1 N1 C5 C6 105.2(7) . . . . ?
N1 C5 C6 N4 103.8(8) . . . . ?
C7 N4 C6 C5 66.9(9) . . . . ?
C12 N4 C6 C5 -172.3(7) . . . . ?
Ti1 N4 C6 C5 -55.9(9) . . . . ?
C6 N4 C7 C8 -158.5(8) . . . . ?
C12 N4 C7 C8 82.5(9) . . . . ?
Ti1 N4 C7 C8 -28.9(9) . . . . ?
Si2 N2 C8 C7 106.3(9) . . . . ?
Ti1 N2 C8 C7 -51.6(10) . . . . ?
N4 C7 C8 N2 50.2(11) . . . . ?
C7 N4 C12 C13 -152.6(8) . . . . ?
C6 N4 C12 C13 86.0(9) . . . . ?
Ti1 N4 C12 C13 -39.6(9) . . . . ?
Si3 N3 C13 C12 136.7(8) . . . . ?
Ti1 N3 C13 C12 -51.6(11) . . . . ?
N4 C12 C13 N3 56.6(11) . . . . ?
C23 B1 C17 C22 161.2(6) . . . . ?
C29 B1 C17 C22 44.5(8) . . . . ?
C35 B1 C17 C22 -77.3(7) . . . . ?
C23 B1 C17 C18 -22.7(9) . . . . ?
C29 B1 C17 C18 -139.4(6) . . . . ?
C35 B1 C17 C18 98.8(7) . . . . ?
C22 C17 C18 C19 0.0(9) . . . . ?
B1 C17 C18 C19 -176.2(6) . . . . ?
C17 C18 C19 C20 -0.7(10) . . . . ?
C17 C18 C19 Cl1 179.9(5) . . . . ?
C18 C19 C20 C21 0.9(9) . . . . ?
Cl1 C19 C20 C21 -179.7(5) . . . . ?
C19 C20 C21 C22 -0.5(10) . . . . ?
C19 C20 C21 Cl2 -179.0(5) . . . . ?
C20 C21 C22 C17 -0.1(10) . . . . ?
Cl2 C21 C22 C17 178.5(5) . . . . ?
C18 C17 C22 C21 0.3(9) . . . . ?
B1 C17 C22 C21 176.8(6) . . . . ?
C17 B1 C23 C24 -38.1(8) . . . . ?
C29 B1 C23 C24 82.3(7) . . . . ?
C35 B1 C23 C24 -155.8(6) . . . . ?
C17 B1 C23 C28 149.6(6) . . . . ?
C29 B1 C23 C28 -90.0(7) . . . . ?
C35 B1 C23 C28 31.9(8) . . . . ?
C28 C23 C24 C25 0.3(9) . . . . ?
B1 C23 C24 C25 -172.4(6) . . . . ?
C23 C24 C25 C26 0.0(11) . . . . ?
C23 C24 C25 Cl3 179.0(5) . . . . ?
C24 C25 C26 C27 -0.4(11) . . . . ?
Cl3 C25 C26 C27 -179.4(5) . . . . ?
C25 C26 C27 C28 0.4(11) . . . . ?
C25 C26 C27 Cl4 179.3(6) . . . . ?
C26 C27 C28 C23 -0.1(11) . . . . ?
Cl4 C27 C28 C23 -178.9(5) . . . . ?
C24 C23 C28 C27 -0.3(9) . . . . ?
B1 C23 C28 C27 172.6(6) . . . . ?
C23 B1 C29 C34 79.1(8) . . . . ?
C17 B1 C29 C34 -157.5(6) . . . . ?
C35 B1 C29 C34 -41.4(9) . . . . ?
C23 B1 C29 C30 -93.7(8) . . . . ?
C17 B1 C29 C30 29.6(9) . . . . ?
C35 B1 C29 C30 145.8(7) . . . . ?
C34 C29 C30 C31 1.3(11) . . . . ?
B1 C29 C30 C31 174.5(7) . . . . ?
C29 C30 C31 C32 0.0(13) . . . . ?
C29 C30 C31 Cl5 -178.8(6) . . . . ?
C30 C31 C32 C33 -1.2(13) . . . . ?
Cl5 C31 C32 C33 177.6(6) . . . . ?
C31 C32 C33 C34 1.2(13) . . . . ?
C31 C32 C33 Cl6 -178.1(6) . . . . ?
C30 C29 C34 C33 -1.4(11) . . . . ?
B1 C29 C34 C33 -174.4(7) . . . . ?
C32 C33 C34 C29 0.1(12) . . . . ?
Cl6 C33 C34 C29 179.4(6) . . . . ?
C23 B1 C35 C40 -137.9(7) . . . . ?
C17 B1 C35 C40 98.2(7) . . . . ?
C29 B1 C35 C40 -21.7(10) . . . . ?
C23 B1 C35 C36 47.8(8) . . . . ?
C17 B1 C35 C36 -76.2(7) . . . . ?
C29 B1 C35 C36 164.0(6) . . . . ?
C40 C35 C36 C37 -1.0(10) . . . . ?
B1 C35 C36 C37 173.8(6) . . . . ?
C35 C36 C37 C38 1.1(11) . . . . ?
C35 C36 C37 Cl7 -176.2(5) . . . . ?
C36 C37 C38 C39 -0.3(11) . . . . ?
Cl7 C37 C38 C39 177.1(5) . . . . ?
C37 C38 C39 C40 -0.5(11) . . . . ?
C37 C38 C39 Cl8 -179.3(5) . . . . ?
C36 C35 C40 C39 0.1(10) . . . . ?
B1 C35 C40 C39 -174.3(7) . . . . ?
C38 C39 C40 C35 0.6(11) . . . . ?
Cl8 C39 C40 C35 179.4(5) . . . . ?

_refine_diff_density_max         1.949
_refine_diff_density_min         -1.298
_refine_diff_density_rms         0.131

_shelxl_version_number           2013-4

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: 1,2-dichlorobenzene'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
